Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization penfluten CONF46 water EM64L-G16RevC.01 11-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 85 85 650 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24FN3O)] C1[X(C18H24FN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 293.21050319999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7674,1.242,1.5463;-.4475,-2.0369,-1.0271;.2348,-.8482,.7703;-3.7214,.7057,.464;-4.1956,-.1869,-.4239;2.2874,1.1361,.4171;2.005,1.3786,-1.0753;1.476,2.7669,-1.439;2.6074,-.3296,.6139;3.3717,2.0682,.9463;1.3589,2.8912,-2.9541;.1332,3.0547,-.7775;1.5831,-1.2769,.7366;3.9207,-.7947,.613;1.872,-2.6323,.8471;4.2135,-2.1471,.7117;3.1858,-3.0712,.8265;-.6901,-1.2211,-.1471;-2.0117,-.6004,-.0367;-3.1896,-.9732,-.7374;-2.4385,.4793,.7063;-3.3789,-2.0884,-1.6993;-4.5741,1.7465,.9889;1.3787,1.3635,.9802;1.2837,.6355,-1.4342;2.9318,1.1893,-1.6287;2.1942,3.521,-1.0999;3.6389,1.8259,1.9754;4.2808,2.0313,.3439;3.0252,3.1015,.9387;2.3212,2.7355,-3.4453;.6598,2.154,-3.3567;.9979,3.8794,-3.245;-.6125,2.3112,-1.073;-.2473,4.0337,-1.0741;.1948,3.0538,.3114;4.7384,-.0913,.5249;1.0658,-3.3436,.9661;-.002,-.1511,1.4578;5.2443,-2.476,.7028;3.403,-4.1275,.9118;-4.4217,-2.1395,-2.0077;-2.7656,-1.9577,-2.5899;-3.1071,-3.0466,-1.2576;-4.0374,2.3236,1.7349;-4.8876,2.4119,.188;-5.4498,1.3027,1.455; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4122371/Gau-24298.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4122371/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/water/CONF46 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization penfluten CONF46 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 19 20 22 22 22 23 23 23 21 18 13 18 39 5 21 23 20 7 9 10 24 8 25 26 11 12 27 13 14 28 29 30 31 32 33 34 35 36 15 16 37 17 38 17 40 41 19 20 21 22 42 43 44 45 46 47 1.3182 1.2242 1.4153 1.355 1.0073 1.3453 1.3251 1.4443 1.3148 1.5381 1.5131 1.5246 1.0929 1.5296 1.096 1.0959 1.5246 1.5243 1.0952 1.4005 1.3933 1.0905 1.0912 1.0899 1.0916 1.0929 1.0915 1.0937 1.0914 1.0906 1.3902 1.3872 1.0822 1.3854 1.0816 1.3868 1.0821 1.0818 1.4643 1.4204 1.3783 1.4848 1.0887 1.0892 1.0896 1.0852 1.0874 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 13 13 18 5 5 21 4 7 7 7 9 9 10 6 6 6 8 8 25 7 7 7 11 11 12 6 6 13 6 6 6 28 28 29 8 8 8 31 31 32 8 8 8 34 34 35 3 3 9 9 9 16 13 13 17 14 14 17 15 15 16 2 2 3 18 18 20 5 5 19 1 1 4 20 20 20 42 42 43 4 4 4 45 45 46 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 39 39 21 23 23 20 9 10 24 10 24 24 8 25 26 25 26 26 11 12 27 12 27 27 13 14 14 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 9 15 15 16 37 37 17 38 38 17 40 40 16 41 41 3 19 19 20 21 21 19 22 22 4 19 19 42 43 44 43 44 44 45 46 47 46 47 47 123.4232 116.7311 119.4789 110.4013 120.6533 128.9261 106.5271 108.5253 111.7741 108.327 113.3707 108.0814 106.5767 115.9326 109.3666 107.9067 108.0549 109.2181 105.9103 109.6866 111.8893 108.9406 110.3767 107.5714 108.2574 120.7914 121.5103 117.6226 111.4694 112.3465 110.5553 108.0147 107.1653 107.0446 111.5851 111.114 111.3502 107.5686 107.5057 107.5124 110.7961 111.0112 112.5397 107.3772 107.9238 106.9605 119.6027 119.4291 120.9605 121.6231 119.6899 118.6849 120.3124 119.672 120.0077 119.9414 119.784 120.2741 119.532 119.9047 120.5593 122.3292 121.0353 116.6353 126.8691 130.707 102.4005 111.0934 120.405 128.4968 120.7018 129.72 109.5771 109.9334 111.5745 111.475 108.261 108.2114 107.2516 109.9402 110.0929 109.7134 108.8773 108.7123 109.4788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 18 18 39 39 13 13 39 39 21 23 5 5 23 23 5 5 5 21 21 21 4 4 9 9 9 10 10 10 24 24 24 7 7 10 10 24 24 7 7 7 9 9 9 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 12 12 12 27 27 27 7 7 7 11 11 11 27 27 27 6 6 14 14 6 6 13 13 3 3 9 9 9 9 37 37 13 13 38 38 14 14 40 40 2 2 3 3 18 18 21 21 18 18 20 20 5 5 5 19 19 19 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 13 13 13 13 18 18 18 18 5 5 21 21 21 21 23 23 23 23 23 23 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 9 15 9 15 2 19 2 19 20 20 1 19 1 19 45 46 47 45 46 47 19 22 8 25 26 8 25 26 8 25 26 13 14 13 14 13 14 28 29 30 28 29 30 28 29 30 11 12 27 11 12 27 11 12 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 15 3 15 16 37 16 37 17 38 17 38 17 40 17 40 16 41 16 41 15 41 15 41 20 21 20 21 5 22 5 22 1 4 1 4 42 43 44 42 43 44 119.1867 -61.8156 -53.809 125.1887 5.2309 -174.9417 178.0438 -2.1287 -0.1922 178.349 179.7237 0.0737 1.3369 -178.3131 176.2712 -63.7822 56.7651 -5.4864 114.4602 -124.9925 0.2362 179.5028 171.976 49.5489 -65.2191 -62.2671 175.3058 60.5378 54.8588 -67.5683 177.6637 -82.5752 94.1864 152.6057 -30.6327 34.6992 -148.5392 -174.2748 -52.877 66.6356 -51.2279 70.17 -170.3175 67.5491 -171.0531 -51.5406 175.2282 -61.9321 57.7267 -61.6546 61.1851 -179.1561 53.1156 175.9554 -64.3859 -58.9743 61.075 -179.1048 177.2954 -62.6553 57.1649 59.3793 179.4286 -60.7512 -58.8018 -178.0176 62.1318 63.6452 -55.5707 -175.4212 -178.8611 61.9231 -57.9274 -4.4243 176.5937 178.6916 -0.2903 -176.0158 3.4409 0.8445 -179.6987 -179.512 -0.5314 -0.5283 178.4524 -0.5799 179.6761 179.9581 0.2141 0.8058 -179.9274 -178.1714 1.0954 -0.2613 -179.5233 179.4814 0.2195 10.2567 -167.6677 -169.5732 12.5024 -178.5779 2.2303 -0.1888 -179.3805 -1.2432 178.3656 -179.5431 0.0656 -2.8148 117.3061 -122.809 176.3109 -63.5682 56.3167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 673 A 650 A 1020 673 2014.1764918615 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 650 RedAO= T EigKep= 1.24D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 8.04D-07 NBFU= 647 Berny optimization. local minimum Step number 45 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00152 0.00168 0.00360 0.00399 0.00420 0.00455 0.00554 0.00739 0.00851 0.01054 0.01259 0.01628 0.01767 0.01801 0.02115 0.02224 0.02227 0.02254 0.02261 0.02270 0.02281 0.02395 0.02884 0.03314 0.03691 0.03846 0.03983 0.04500 0.04557 0.04752 0.04864 0.05026 0.05222 0.05461 0.05502 0.05526 0.05603 0.05611 0.05695 0.05798 0.07382 0.07417 0.07545 0.07718 0.07830 0.08986 0.12865 0.15219 0.15529 0.15814 0.15914 0.15961 0.15981 0.15991 0.15999 0.16000 0.16004 0.16006 0.16010 0.16019 0.16028 0.16031 0.16042 0.16064 0.16088 0.16094 0.16233 0.16794 0.17771 0.18294 0.20910 0.21717 0.22159 0.22894 0.23691 0.24376 0.24610 0.24863 0.24900 0.25348 0.25787 0.26760 0.27054 0.28756 0.29495 0.30069 0.30266 0.30408 0.32666 0.33021 0.34103 0.34176 0.34218 0.34324 0.34411 0.34499 0.34623 0.34640 0.34656 0.34694 0.34736 0.34780 0.34851 0.34935 0.34970 0.35094 0.35159 0.35229 0.35346 0.35546 0.35726 0.35755 0.35798 0.35902 0.36358 0.38484 0.40108 0.40996 0.41877 0.42747 0.44667 0.46205 0.46891 0.47576 0.47670 0.48653 0.50325 0.51612 0.54650 0.56663 0.61527 0.61842 0.85252 0.88780 -1.05687562e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 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2.06709 2.06354 2.06834 2.07136 2.06838 2.06980 2.06819 2.06569 2.63670 2.63595 2.04603 2.63083 2.04631 2.63319 2.04902 2.04833 2.77179 2.69755 2.62176 2.81714 2.06225 2.06444 2.06458 2.05607 2.05973 2.05985 2.15792 2.02157 2.04297 1.92142 2.11867 2.24308 1.85275 1.90520 1.94826 1.88596 1.98560 1.87735 1.85709 2.02633 1.91024 1.87581 1.88188 1.90658 1.85593 1.91365 1.95578 1.89750 1.92311 1.88130 1.89068 2.10193 2.13299 2.04731 1.94211 1.94984 1.92279 1.88845 1.88050 1.87753 1.94384 1.93036 1.94010 1.88195 1.88451 1.88065 1.92663 1.93288 1.96061 1.88142 1.88292 1.87656 2.08544 2.08133 2.11637 2.12430 2.08495 2.07389 2.09821 2.07961 2.10536 2.09450 2.08992 2.09876 2.08553 2.09270 2.10490 2.13547 2.11631 2.03139 2.22229 2.26861 1.79113 1.94082 2.10209 2.24024 2.10388 2.26064 1.91865 1.91681 1.93443 1.93629 1.90239 1.90110 1.87181 1.89734 1.90953 1.91278 1.91203 1.91324 1.91876 2.07607 -1.07539 -0.68642 2.44531 0.16262 -2.97268 2.92084 -0.21446 0.00423 3.14017 3.14077 -0.00519 0.00535 -3.14061 -3.12101 -1.03362 1.07139 0.01379 2.10118 -2.07700 -0.00173 -3.13459 2.91810 0.78342 -1.22514 -1.15489 2.99362 0.98506 0.88131 -1.25336 3.02127 -1.32071 1.77265 2.77376 -0.41606 0.72154 -2.46828 -3.06413 -0.95130 1.13451 -0.89850 1.21433 -2.98304 1.16540 -3.00495 -0.91914 3.02468 -1.11730 0.97195 -1.10896 1.03225 3.12150 0.90097 3.04218 -1.15175 -1.01947 1.07302 -3.12176 3.10325 -1.08744 1.00096 1.04336 3.13585 -1.05894 -1.04849 -3.13076 1.05385 1.08734 -0.99493 -3.09350 3.14145 1.05918 -1.03939 -0.05760 3.09406 3.12991 -0.00161 -3.08107 0.04897 0.01373 -3.13942 3.13880 -0.00677 -0.01284 3.12478 -0.01144 3.13317 -3.14154 0.00306 0.01528 -3.13761 -3.12228 0.00803 -0.00338 -3.13360 3.13518 0.00496 -0.13225 3.07021 3.00313 -0.07760 -3.09504 0.03695 -0.00123 3.13076 -0.05062 3.09585 3.14056 0.00384 0.02666 2.12971 -2.07597 -3.10455 -1.00150 1.07601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000885 0.000151 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.680371e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 19 20 22 22 22 23 23 23 21 18 13 18 39 5 21 23 20 7 9 10 24 8 25 26 11 12 27 13 14 28 29 30 31 32 33 34 35 36 15 16 37 17 38 17 40 41 19 20 21 22 42 43 44 45 46 47 1.3305 1.2391 1.4266 1.3677 1.0107 1.3693 1.3328 1.4557 1.3302 1.5502 1.5235 1.5334 1.0941 1.5395 1.0956 1.0969 1.5342 1.5345 1.0962 1.4099 1.3997 1.0934 1.0939 1.092 1.0945 1.0961 1.0945 1.0953 1.0944 1.0931 1.3953 1.3949 1.0827 1.3922 1.0829 1.3934 1.0843 1.0839 1.4668 1.4275 1.3874 1.4908 1.0913 1.0925 1.0925 1.088 1.09 1.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 13 13 18 5 5 21 4 7 7 7 9 9 10 6 6 6 8 8 25 7 7 7 11 11 12 6 6 13 6 6 6 28 28 29 8 8 8 31 31 32 8 8 8 34 34 35 3 3 9 9 9 16 13 13 17 14 14 17 15 15 16 2 2 3 18 18 20 5 5 19 1 1 4 20 20 20 42 42 43 4 4 4 45 45 46 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 39 39 21 23 23 20 9 10 24 10 24 24 8 25 26 25 26 26 11 12 27 12 27 27 13 14 14 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 9 15 15 16 37 37 17 38 38 17 40 40 16 41 41 3 19 19 20 21 21 19 22 22 4 19 19 42 43 44 43 44 44 45 46 47 46 47 47 123.6408 115.8268 117.0542 110.0891 121.3913 128.5186 106.1547 109.1589 111.6278 108.0572 113.7665 107.565 106.404 116.0999 109.4482 107.4762 107.8236 109.2398 106.3371 109.6446 112.0572 108.7195 110.1864 107.7903 108.3278 120.4317 122.2109 117.3026 111.2744 111.7178 110.1683 108.2003 107.7444 107.5749 111.3738 110.6014 111.1595 107.828 107.9746 107.7532 110.3873 110.7462 112.3348 107.7977 107.8831 107.5189 119.4865 119.2525 121.2585 121.7132 119.4587 118.8249 120.2186 119.1525 120.6285 120.0059 119.7437 120.2502 119.4922 119.9031 120.6015 122.3534 121.2554 116.3902 127.3273 129.9822 102.6241 111.2007 120.4407 128.3564 120.5432 129.5256 109.9307 109.8251 110.8348 110.9416 108.9991 108.9248 107.2469 108.7094 109.4083 109.5939 109.5515 109.6205 109.9367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 18 18 39 39 13 13 39 39 21 23 5 5 23 23 5 5 5 21 21 21 4 4 9 9 9 10 10 10 24 24 24 7 7 10 10 24 24 7 7 7 9 9 9 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 12 12 12 27 27 27 7 7 7 11 11 11 27 27 27 6 6 14 14 6 6 13 13 3 3 9 9 9 9 37 37 13 13 38 38 14 14 40 40 2 2 3 3 18 18 21 21 18 18 20 20 5 5 5 19 19 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 13 13 13 13 18 18 18 18 5 5 21 21 21 21 23 23 23 23 23 23 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 9 15 9 15 2 19 2 19 20 20 1 19 1 19 45 46 47 45 46 47 19 22 8 25 26 8 25 26 8 25 26 13 14 13 14 13 14 28 29 30 28 29 30 28 29 30 11 12 27 11 12 27 11 12 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 15 3 15 16 37 16 37 17 38 17 38 17 40 17 40 16 41 16 41 15 41 15 41 20 21 20 21 5 22 5 22 1 4 1 4 42 43 44 42 43 118.9502 -61.6149 -39.3316 140.1033 9.3201 -170.3185 167.3573 -12.2813 0.2422 179.911 179.9531 -0.2981 0.3145 -179.9367 -178.8323 -59.2331 61.3748 0.7701 120.3693 -119.0227 -0.098 -179.5986 167.1969 44.8902 -70.1918 -66.1688 171.5245 56.4424 50.4979 -71.8088 173.1091 -75.6725 101.5627 158.9237 -23.8412 41.3389 -141.4259 -175.5558 -54.4995 65.009 -51.4755 69.5807 -170.9107 66.7784 -172.1653 -52.6568 173.2961 -64.0221 55.6832 -63.5448 59.1369 178.8422 51.6162 174.2979 -65.9968 -58.4177 61.4732 -178.8704 177.7975 -62.3116 57.3447 59.7741 179.665 -60.6787 -60.0796 -179.3853 60.3748 62.2943 -57.0113 -177.2513 179.9861 60.6804 -59.5595 -3.3019 177.2748 179.3306 -0.0927 -176.5304 2.8075 0.7868 -179.8753 179.8401 -0.388 -0.7353 179.0366 -0.6553 179.5179 -179.9972 0.1759 0.8754 -179.771 -178.8931 0.4605 -0.1941 -179.543 179.6319 0.283 -7.5777 175.9139 172.0651 -4.4432 -177.3305 2.1203 -0.0716 179.3793 -2.9039 177.3766 179.9408 0.2213 1.5224 122.0181 -118.9492 -177.8838 -57.3881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0513503417 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.21050319999983 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0.000000 4.372120 0.000000 2.996589 2.260320 0.000000 2.297195 4.523664 4.261395 0.000000 3.437955 4.223120 4.635900 1.345332 0.000000 4.210369 4.430949 2.876691 6.024327 6.669808 0.000000 4.595895 4.205099 3.390937 5.967720 6.428242 1.538115 0.000000 4.664457 5.191010 4.414841 5.906180 6.474738 2.600605 1.529585 0.000000 4.741055 3.865219 2.433646 6.414622 6.883146 1.513087 2.476712 3.883680 0.000000 5.239480 5.944085 4.286766 7.238784 8.014100 1.524629 2.535760 3.125925 2.538527 0.000000 5.722484 5.591350 5.396081 6.501455 6.835834 3.912448 2.497055 1.524613 4.966154 4.465550 0.000000 3.506866 5.130697 4.199820 4.681527 5.419488 3.122280 2.530169 1.524340 4.417135 3.798985 2.503291 0.000000 4.269184 2.794938 1.415257 5.669444 5.994037 2.533865 3.242284 4.593160 1.400516 3.798986 5.571743 4.812200 0.000000 6.113402 4.828501 3.689706 7.789439 8.204845 2.536607 3.353165 4.782572 1.393292 2.934106 5.733525 5.576485 2.390012 0.000000 5.361282 3.040849 2.422648 6.524888 6.664129 3.815519 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4.388431 6.486252 5.318040 7.151682 6.652293 2.583886 1.378332 2.181336 0.000000 4.921606 3.007949 4.549245 3.550210 2.430916 6.854442 6.433969 6.871106 6.654307 8.357422 6.986995 6.295695 5.586954 7.765649 5.861018 7.966222 7.102198 3.223544 2.616843 1.484811 3.642005 0.000000 2.905705 5.950412 5.468610 1.444285 2.424287 6.912272 6.905141 6.598473 7.484962 7.952382 7.215100 5.195187 6.864116 8.874778 7.793956 9.615556 9.135265 5.018246 3.622935 3.506257 2.499329 4.833340 0.000000 3.198874 4.350472 2.498806 5.168124 5.953760 1.092924 2.148826 2.798509 2.123774 2.114183 4.220484 2.738767 2.659424 3.354815 4.028289 4.520223 4.791198 3.497212 4.047841 5.411024 3.927769 6.459833 5.965095 0.000000 4.308120 3.210061 2.856753 5.353376 5.631993 2.164521 1.096030 2.140113 2.622586 3.475449 2.721071 2.758165 2.908417 3.631854 4.028439 4.575026 4.740026 2.999848 3.786777 4.804533 4.296560 5.406451 6.435786 2.523473 0.000000 5.671421 4.710629 4.144896 6.991241 7.358293 2.145514 1.095865 2.155008 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0.3590525 0.1843093 0.1527037 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 671 669 670 670 671 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 650 RedAO= T EigKep= 1.30D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 8.47D-07 NBFU= 647 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 672 672 673 673 MxSgAt= 47 MxSgA2= 47. 1 2.92194778e-01 1.82678873e+00 -2.30411557e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005772142 0.006296922 0.006966829 0.004663524 -0.014832554 -0.017132555 -0.001497407 0.000617252 0.004178822 -0.003915262 0.010418355 0.007324102 -0.017511339 -0.002170099 -0.007578486 -0.001520052 0.000654948 0.002559082 -0.000153190 -0.002090594 -0.003186812 0.001116316 0.001967797 0.000011768 0.000146834 0.002554382 0.000912480 0.002605117 0.004106612 0.001874153 0.000132649 0.001115309 -0.004103283 -0.004002719 0.001558454 0.002050470 0.003782442 -0.001400365 0.000830462 0.004808660 0.002548384 -0.000484362 -0.002888657 -0.003862083 0.001320620 0.004689947 -0.001319159 -0.000113389 0.000876996 -0.005132546 0.000147094 -0.007325594 0.011359366 0.011408908 0.003203201 -0.003462036 -0.001838996 0.006888287 -0.010053945 -0.006066556 0.004862879 -0.000616018 0.000357171 -0.001343568 -0.002899223 -0.002613115 -0.003665322 0.005845917 0.003629656 -0.000320376 -0.000595330 -0.000458481 -0.001098145 -0.000665046 0.000667999 0.001196570 0.000023826 -0.000035510 0.000679569 0.000265622 0.000417867 0.000486080 -0.001208861 0.001836552 0.001244749 -0.000575631 -0.001252595 -0.001046317 0.001455523 -0.000272313 0.002050680 -0.000658229 -0.000613011 -0.001562660 -0.001655352 -0.000235558 -0.000859159 0.002032336 -0.000268093 -0.000988111 -0.001944682 0.000079323 -0.000390891 0.002063603 -0.001093415 0.000318390 -0.000686438 0.001574067 0.000116839 0.000655525 -0.000109595 -0.001689151 0.000070681 -0.000432736 -0.001549328 0.003326945 0.000406565 0.001584084 -0.000552189 -0.000040992 0.000288921 -0.001586354 0.000178046 -0.002166667 0.000529651 -0.000178582 0.001900673 0.000633154 -0.001242530 0.001430964 -0.001386936 0.001287691 0.002756654 0.000111762 0.001083193 -0.000383441 0.000846314 -0.002286642 -0.001725812 -0.001704968 0.000534686 0.017511339 0.003933013 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1040.05148870228 -1040.05148896677 -0.000000264487 -1040.05148896932 -0.000000002550 -1040.05148896941 -0.000000000093 -1040.05148896941 0.000000000003 -1040.05148896946 -0.000000000051 -1040.05148896939 0.000000000072 -1040.05148897 7 1.035560604468e+03 -6.465297817237e+03 2.368727636966e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323701932 LenY= 11323248330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT172069.700S 2022-09-11T06:19:18.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.163538 -0.457297 0.067844 0.150205 -0.270796 0.630980 -0.688945 0.331282 0.678647 -0.647739 -0.634081 -0.628127 -0.147484 -0.401310 -0.101239 -0.519302 -0.203006 -0.471097 1.383830 -0.625001 -0.291143 -0.717167 -0.264755 0.134868 0.151319 0.147103 0.136246 0.154256 0.165327 0.161414 0.145883 0.148139 0.146480 0.159665 0.148100 0.150813 0.154459 0.160443 0.291467 0.160000 0.161212 0.167011 0.180527 0.179035 0.186818 0.201735 0.196921 -0.00000 -24.73596 -19.10399 -14.40975 -14.35022 -14.34283 -10.31254 -10.29700 -10.22039 -10.21844 -10.21051 -10.19194 -10.18615 -10.17596 -10.17594 -10.17401 -10.17336 -10.17251 -10.16538 -10.16369 -10.15607 -10.15086 -10.14711 -10.14604 -1.28016 -1.07125 -1.05304 -0.94607 -0.86982 -0.85887 -0.81586 -0.81352 -0.77886 -0.75382 -0.74686 -0.72967 -0.70309 -0.67621 -0.67385 -0.64834 -0.63269 -0.62784 -0.60741 -0.58692 -0.57640 -0.56232 -0.54687 -0.53830 -0.52699 -0.50629 -0.49727 -0.47845 -0.47346 -0.47062 -0.46268 -0.46051 -0.44546 -0.43957 -0.43240 -0.42785 -0.42419 -0.42240 -0.41646 -0.41219 -0.40690 -0.39880 -0.38646 -0.38506 -0.38107 -0.37696 -0.37247 -0.37126 -0.35814 -0.34819 -0.34517 -0.33386 -0.31554 -0.31507 -0.31476 -0.31016 -0.29661 -0.28455 -0.26681 -0.26419 -0.25323 -0.23748 -0.03711 -0.01454 -0.00837 0.00024 0.00280 0.01264 0.01561 0.01771 0.02732 0.03150 0.03505 0.03842 0.04310 0.04660 0.04880 0.05202 0.05536 0.05952 0.06447 0.06830 0.07047 0.07407 0.07731 0.07896 0.07981 0.08658 0.09051 0.09225 0.09639 0.10042 0.10190 0.10630 0.10788 0.11252 0.11398 0.11676 0.12024 0.12482 0.12800 0.13029 0.13190 0.13580 0.13900 0.14154 0.14427 0.14504 0.14931 0.15283 0.15801 0.16010 0.16148 0.16546 0.16955 0.17253 0.17680 0.18125 0.18265 0.18559 0.19018 0.19235 0.19438 0.19818 0.19917 0.19989 0.20460 0.20609 0.20778 0.21026 0.21179 0.21352 0.21724 0.21826 0.21996 0.22364 0.22599 0.22728 0.22977 0.23485 0.23639 0.23915 0.23923 0.24190 0.24926 0.25215 0.25366 0.25557 0.25754 0.25811 0.26317 0.26434 0.26949 0.27415 0.27673 0.27749 0.27966 0.27992 0.28329 0.28785 0.29000 0.29366 0.29577 0.29654 0.30387 0.30759 0.31122 0.31506 0.32069 0.32168 0.32459 0.32720 0.32938 0.33397 0.33762 0.34304 0.34468 0.35000 0.35478 0.35709 0.36067 0.36240 0.36829 0.37228 0.37764 0.37945 0.38601 0.38888 0.38930 0.39956 0.40195 0.41617 0.42261 0.42749 0.43064 0.43811 0.44119 0.44473 0.44784 0.45138 0.45516 0.46143 0.47087 0.48659 0.49572 0.49990 0.50220 0.51112 0.52086 0.52659 0.53389 0.54338 0.54864 0.55189 0.55287 0.55676 0.56225 0.56622 0.57142 0.57239 0.57777 0.58658 0.59464 0.59741 0.60209 0.61427 0.62232 0.62484 0.62604 0.63221 0.63611 0.63955 0.64542 0.65067 0.65219 0.66006 0.66453 0.66884 0.67807 0.68354 0.68896 0.69112 0.69330 0.70202 0.70607 0.70932 0.71616 0.71855 0.72120 0.72765 0.72839 0.73721 0.74127 0.74187 0.74340 0.74595 0.75021 0.75887 0.76416 0.76898 0.77444 0.77946 0.78436 0.79418 0.79640 0.80259 0.80739 0.81715 0.82133 0.82914 0.83583 0.83731 0.84497 0.85383 0.86231 0.86468 0.87081 0.88230 0.88768 0.88880 0.89077 0.89421 0.90965 0.92223 0.92720 0.93576 0.94098 0.95582 0.95978 0.96404 0.98200 0.98899 0.99471 1.00558 1.01488 1.02004 1.03362 1.04235 1.04762 1.05179 1.06116 1.06938 1.07993 1.08162 1.08685 1.09732 1.10346 1.12115 1.12574 1.13066 1.13410 1.14048 1.15042 1.15433 1.16930 1.17834 1.19505 1.21191 1.22360 1.22704 1.23900 1.25123 1.25913 1.28035 1.29269 1.31739 1.31921 1.33286 1.33366 1.34418 1.36103 1.37160 1.39772 1.41289 1.42641 1.43692 1.44163 1.44688 1.45410 1.47038 1.47518 1.47838 1.48501 1.48727 1.49681 1.50028 1.50602 1.50902 1.51581 1.52656 1.53399 1.53694 1.54656 1.55423 1.56056 1.56467 1.56728 1.57084 1.57757 1.58234 1.58320 1.58765 1.59236 1.60009 1.61414 1.61598 1.62176 1.62905 1.63346 1.63901 1.64493 1.64553 1.65120 1.65748 1.67114 1.67286 1.68401 1.69107 1.70079 1.71149 1.71505 1.73137 1.73812 1.74311 1.74807 1.75185 1.75916 1.76919 1.77701 1.78467 1.78806 1.79011 1.80015 1.81082 1.82087 1.82796 1.83063 1.84443 1.85449 1.85827 1.87769 1.88565 1.88953 1.90283 1.91388 1.91786 1.92734 1.93548 1.94158 1.96983 1.97242 1.98581 1.98767 1.99013 1.99340 2.00240 2.00574 2.01532 2.01924 2.03785 2.04781 2.05639 2.06238 2.06799 2.07631 2.08537 2.09840 2.11852 2.12545 2.13542 2.13869 2.15036 2.15887 2.17115 2.17735 2.18832 2.19155 2.19870 2.21126 2.21766 2.23410 2.24465 2.25532 2.29158 2.30153 2.31050 2.33480 2.34492 2.35807 2.36964 2.39387 2.40538 2.41206 2.41975 2.42498 2.44116 2.45477 2.46544 2.47449 2.48029 2.48163 2.48522 2.49504 2.51494 2.52150 2.52413 2.52633 2.54270 2.54918 2.55728 2.55741 2.56893 2.57195 2.57392 2.57810 2.58528 2.59286 2.60771 2.61573 2.62737 2.63738 2.64078 2.64864 2.66242 2.67510 2.67977 2.68644 2.68781 2.69754 2.70782 2.71638 2.71893 2.73092 2.74040 2.75222 2.75913 2.76759 2.77172 2.78314 2.79502 2.79635 2.81519 2.82125 2.82244 2.84526 2.85148 2.85832 2.86595 2.87134 2.87775 2.88773 2.90351 2.90949 2.91894 2.93003 2.94707 2.94850 2.96512 2.96978 2.98123 2.99590 3.00079 3.01686 3.02610 3.03238 3.05010 3.05972 3.06625 3.08801 3.10872 3.12987 3.15375 3.17003 3.19667 3.20805 3.21984 3.23342 3.25303 3.28659 3.33977 3.34524 3.36897 3.37704 3.38851 3.42703 3.44060 3.44778 3.48724 3.54122 3.54842 3.56539 3.59517 3.62922 3.71005 3.73709 3.74244 3.76252 3.77096 3.79817 3.80066 3.80664 3.81596 3.81868 3.83947 3.84403 3.85364 3.86207 3.87053 3.89119 3.93064 3.94089 3.96642 3.97858 4.00064 4.02223 4.04668 4.06071 4.07521 4.09566 4.12166 4.14868 4.19193 4.24385 4.27278 4.31732 4.38034 4.40140 4.42888 4.58909 4.84048 4.85650 4.90389 5.03313 5.10266 5.13374 5.32261 5.42845 5.81245 6.33536 6.48561 6.79519 23.61462 23.69966 23.85409 23.86437 23.89711 23.91515 23.94050 23.95157 23.96474 23.97967 23.98472 23.99000 23.99925 24.01687 24.07228 24.07817 24.10079 24.19361 35.52780 35.58048 35.65931 50.05285 66.80041 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.151631 -0.455897 0.085913 0.155359 -0.217664 0.266243 -0.532937 0.321017 0.770896 -0.666429 -0.626089 -0.669316 -0.184605 -0.395541 -0.098854 -0.562135 -0.080290 -0.283138 1.310389 -0.478947 -0.576548 -0.723530 -0.271605 0.163963 0.152223 0.145119 0.132681 0.155337 0.167211 0.161651 0.146272 0.149210 0.148110 0.180110 0.150076 0.156777 0.158707 0.162237 0.276378 0.162129 0.163467 0.169214 0.180902 0.185838 0.190076 0.204992 0.202662 -0.00000 4.83947465e-01 2.00342567e+00 -2.16580571e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2301 5.0922 -5.5049 7.5992 -126.0753 -139.9904 -140.7951 2.7824 -11.5358 2.3065 9.5450 -4.3701 -5.1748 2.7824 -11.5358 2.3065 5.2791 2.6074 -27.9447 -0.3631 19.8542 -58.4876 47.5858 12.4904 -19.0905 -8.3168 -6010.5530 -2896.5204 -1263.1610 172.7705 -384.7829 63.3381 3.0391 -66.5075 -28.4507 -1471.9191 -1215.2376 -748.0997 -55.7038 -22.1761 -34.6661 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1040.051489 2.844E-9 2.05E-6 6.8406499,-2.3565573,-4.4840926,-5.7660511,-6.9599592,-0.8490042 C01 [X(C18H24F1N3O1)] -0.2047414 2.5286193 1.5820238 -0.000000316 0.000000129 -0.000002454 0.000000200 -0.000000616 -0.000002693 -0.000004139 0.000004192 0.000002590 0.000003792 0.000002237 0.000003722 -0.000000224 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8053,.9734,1.8865;-.4327,-2.2135,-.8193;.2903,-.8537,.8683;-3.6066,.8188,.4443;-4.0035,.1155,-.6614;2.3429,1.1201,.4021;1.8601,1.2707,-1.0633;1.1925,2.6107,-1.422;2.6781,-.3417,.6703;3.4905,2.0858,.7212;.9263,2.6664,-2.9319;-.1129,2.8302,-.6457;1.6494,-1.2871,.8593;3.9954,-.8147,.6839;1.9351,-2.6394,1.0501;4.2869,-2.1674,.8599;3.2541,-3.0849,1.0418;-.648,-1.2837,-.029;-1.9338,-.5781,-.0164;-3.0099,-.723,-.9431;-2.3933,.4225,.8278;-3.1079,-1.6455,-2.11;-4.4567,1.8402,1.0387;1.5148,1.3954,1.062;1.151,.4693,-1.2979;2.7291,1.1142,-1.7141;1.8825,3.4253,-1.1733;3.8786,1.9212,1.7301;4.3186,1.9779,.0147;3.1404,3.1185,.6636;1.8518,2.5507,-3.5046;.2428,1.8641,-3.2329;.4691,3.619,-3.2176;-.8291,2.0326,-.8703;-.5744,3.7826,-.9248;.0445,2.8453,.4359;4.8126,-.1185,.5441;1.1193,-3.3338,1.2078;.1113,.0247,1.3352;5.3189,-2.5,.8573;3.4699,-4.1372,1.1868;-4.0495,-1.4785,-2.6358;-2.2797,-1.4837,-2.8038;-3.0619,-2.6885,-1.7882;-3.9348,2.2784,1.8868;-4.6649,2.6134,.2993;-5.3894,1.3883,1.3766; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization penfluten CONF46 water EM64L-G16RevC.01 135 C1[X(C18H24FN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.21050319999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8053,.9734,1.8865;-.4327,-2.2135,-.8193;.2903,-.8537,.8683;-3.6066,.8188,.4443;-4.0035,.1155,-.6614;2.3429,1.1201,.4021;1.8601,1.2707,-1.0633;1.1925,2.6107,-1.422;2.6781,-.3417,.6703;3.4905,2.0858,.7212;.9263,2.6664,-2.9319;-.1129,2.8302,-.6457;1.6494,-1.2871,.8593;3.9954,-.8147,.6839;1.9351,-2.6394,1.0501;4.2869,-2.1674,.8599;3.2541,-3.0849,1.0418;-.648,-1.2837,-.029;-1.9338,-.5781,-.0164;-3.0099,-.723,-.9431;-2.3933,.4225,.8278;-3.1079,-1.6455,-2.11;-4.4567,1.8402,1.0387;1.5148,1.3954,1.062;1.151,.4693,-1.2979;2.7291,1.1142,-1.7141;1.8825,3.4253,-1.1733;3.8786,1.9212,1.7301;4.3186,1.9779,.0147;3.1404,3.1185,.6636;1.8518,2.5507,-3.5046;.2428,1.8641,-3.2329;.4691,3.619,-3.2176;-.8291,2.0326,-.8703;-.5744,3.7826,-.9248;.0445,2.8453,.4359;4.8126,-.1185,.5441;1.1193,-3.3338,1.2078;.1113,.0247,1.3352;5.3189,-2.5,.8573;3.4699,-4.1372,1.1868;-4.0495,-1.4785,-2.6358;-2.2797,-1.4837,-2.8038;-3.0619,-2.6885,-1.7882;-3.9348,2.2784,1.8868;-4.6649,2.6134,.2993;-5.3894,1.3883,1.3766; Optimization penfluten CONF46 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/water/CONF46/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 19 20 22 22 22 23 23 23 21 18 13 18 39 5 21 23 20 7 9 10 24 8 25 26 11 12 27 13 14 28 29 30 31 32 33 34 35 36 15 16 37 17 38 17 40 41 19 20 21 22 42 43 44 45 46 47 1.3305 1.2391 1.4266 1.3677 1.0107 1.3693 1.3328 1.4557 1.3302 1.5502 1.5235 1.5334 1.0941 1.5395 1.0956 1.0969 1.5342 1.5345 1.0962 1.4099 1.3997 1.0934 1.0939 1.092 1.0945 1.0961 1.0945 1.0953 1.0944 1.0931 1.3953 1.3949 1.0827 1.3922 1.0829 1.3934 1.0843 1.0839 1.4668 1.4275 1.3874 1.4908 1.0913 1.0925 1.0925 1.088 1.09 1.09 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 13 13 18 5 5 21 4 7 7 7 9 9 10 6 6 6 8 8 25 7 7 7 11 11 12 6 6 13 6 6 6 28 28 29 8 8 8 31 31 32 8 8 8 34 34 35 3 3 9 9 9 16 13 13 17 14 14 17 15 15 16 2 2 3 18 18 20 5 5 19 1 1 4 20 20 20 42 42 43 4 4 4 45 45 46 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 39 39 21 23 23 20 9 10 24 10 24 24 8 25 26 25 26 26 11 12 27 12 27 27 13 14 14 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 9 15 15 16 37 37 17 38 38 17 40 40 16 41 41 3 19 19 20 21 21 19 22 22 4 19 19 42 43 44 43 44 44 45 46 47 46 47 47 123.6408 115.8268 117.0542 110.0891 121.3913 128.5186 106.1547 109.1589 111.6278 108.0572 113.7665 107.565 106.404 116.0999 109.4482 107.4762 107.8236 109.2398 106.3371 109.6446 112.0572 108.7195 110.1864 107.7903 108.3278 120.4317 122.2109 117.3026 111.2744 111.7178 110.1683 108.2003 107.7444 107.5749 111.3738 110.6014 111.1595 107.828 107.9746 107.7532 110.3873 110.7462 112.3348 107.7977 107.8831 107.5189 119.4865 119.2525 121.2585 121.7132 119.4587 118.8249 120.2186 119.1525 120.6285 120.0059 119.7437 120.2502 119.4922 119.9031 120.6015 122.3534 121.2554 116.3902 127.3273 129.9822 102.6241 111.2007 120.4407 128.3564 120.5432 129.5256 109.9307 109.8251 110.8348 110.9416 108.9991 108.9248 107.2469 108.7094 109.4083 109.5939 109.5515 109.6205 109.9367 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 18 18 39 39 13 13 39 39 21 23 5 5 23 23 5 5 5 21 21 21 4 4 9 9 9 10 10 10 24 24 24 7 7 10 10 24 24 7 7 7 9 9 9 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 12 12 12 27 27 27 7 7 7 11 11 11 27 27 27 6 6 14 14 6 6 13 13 3 3 9 9 9 9 37 37 13 13 38 38 14 14 40 40 2 2 3 3 18 18 21 21 18 18 20 20 5 5 5 19 19 19 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 13 13 13 13 18 18 18 18 5 5 21 21 21 21 23 23 23 23 23 23 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 9 15 9 15 2 19 2 19 20 20 1 19 1 19 45 46 47 45 46 47 19 22 8 25 26 8 25 26 8 25 26 13 14 13 14 13 14 28 29 30 28 29 30 28 29 30 11 12 27 11 12 27 11 12 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 15 3 15 16 37 16 37 17 38 17 38 17 40 17 40 16 41 16 41 15 41 15 41 20 21 20 21 5 22 5 22 1 4 1 4 42 43 44 42 43 44 118.9502 -61.6149 -39.3316 140.1033 9.3201 -170.3185 167.3573 -12.2813 0.2422 179.911 179.9531 -0.2981 0.3145 -179.9367 -178.8323 -59.2331 61.3748 0.7701 120.3693 -119.0227 -0.098 -179.5986 167.1969 44.8902 -70.1918 -66.1688 171.5245 56.4424 50.4979 -71.8088 173.1091 -75.6725 101.5627 158.9237 -23.8412 41.3389 -141.4259 -175.5558 -54.4995 65.009 -51.4755 69.5807 -170.9107 66.7784 -172.1653 -52.6568 173.2961 -64.0221 55.6832 -63.5448 59.1369 178.8422 51.6162 174.2979 -65.9968 -58.4177 61.4732 -178.8704 177.7975 -62.3116 57.3447 59.7741 179.665 -60.6787 -60.0796 -179.3853 60.3748 62.2943 -57.0113 -177.2513 179.9861 60.6804 -59.5595 -3.3019 177.2748 179.3306 -0.0927 -176.5304 2.8075 0.7868 -179.8753 179.8401 -0.388 -0.7353 179.0366 -0.6553 179.5179 -179.9972 0.1759 0.8754 -179.771 -178.8931 0.4605 -0.1941 -179.543 179.6319 0.283 -7.5777 175.9139 172.0651 -4.4432 -177.3305 2.1203 -0.0716 179.3793 -2.9039 177.3766 179.9408 0.2213 1.5224 122.0181 -118.9492 -177.8838 -57.3881 61.6446 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00025 0.00143 0.00169 0.00296 0.00346 0.00352 0.00450 0.00553 0.00583 0.00770 0.00822 0.00911 0.01087 0.01625 0.01699 0.01758 0.01820 0.02166 0.02302 0.02379 0.02462 0.02737 0.02885 0.02916 0.03432 0.03759 0.03884 0.03993 0.04177 0.04345 0.04376 0.04482 0.04521 0.04532 0.04556 0.04579 0.04641 0.04652 0.04905 0.05121 0.05461 0.05541 0.05585 0.05869 0.05901 0.07002 0.07648 0.10814 0.11589 0.11776 0.11828 0.12000 0.12108 0.12127 0.12256 0.12517 0.12890 0.13089 0.13237 0.13421 0.13773 0.14099 0.14271 0.14367 0.14524 0.14880 0.15954 0.17254 0.17422 0.17840 0.17968 0.18426 0.18554 0.18684 0.19149 0.19262 0.19355 0.20161 0.20308 0.20877 0.22708 0.23073 0.23660 0.24110 0.25717 0.26029 0.26593 0.28150 0.28677 0.29399 0.30370 0.30782 0.31988 0.32248 0.32566 0.32660 0.32766 0.32771 0.32849 0.32895 0.33098 0.33144 0.33290 0.33417 0.33425 0.33741 0.33968 0.34002 0.34075 0.34164 0.34288 0.34554 0.34741 0.34952 0.35070 0.35710 0.35767 0.35952 0.36073 0.36762 0.37810 0.40368 0.41256 0.42057 0.43774 0.45253 0.46034 0.46366 0.46559 0.47291 0.48908 0.50101 0.56063 0.71673 0.83692 Angle between quadratic step and forces= 74.73 degrees. 1 2 0.00017256 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51425 2.34156 2.69585 2.58462 1.90994 2.58753 2.51857 2.75090 2.51377 2.92945 2.87890 2.89766 2.06764 2.90925 2.07030 2.07284 2.89913 2.89985 2.07144 2.66425 2.64506 2.06626 2.06709 2.06354 2.06834 2.07136 2.06838 2.06980 2.06819 2.06569 2.63670 2.63595 2.04603 2.63083 2.04631 2.63319 2.04902 2.04833 2.77180 2.69756 2.62175 2.81714 2.06225 2.06444 2.06458 2.05607 2.05973 2.05985 2.15794 2.02156 2.04298 1.92142 2.11868 2.24307 1.85275 1.90518 1.94827 1.88595 1.98560 1.87736 1.85710 2.02633 1.91023 1.87581 1.88188 1.90659 1.85593 1.91366 1.95577 1.89751 1.92312 1.88130 1.89068 2.10193 2.13298 2.04732 1.94210 1.94984 1.92280 1.88845 1.88050 1.87754 1.94384 1.93036 1.94010 1.88195 1.88451 1.88065 1.92662 1.93289 1.96061 1.88142 1.88291 1.87656 2.08543 2.08135 2.11636 2.12430 2.08495 2.07389 2.09821 2.07960 2.10536 2.09450 2.08992 2.09876 2.08553 2.09270 2.10489 2.13547 2.11631 2.03139 2.22228 2.26862 1.79113 1.94082 2.10209 2.24024 2.10388 2.26065 1.91865 1.91681 1.93443 1.93630 1.90239 1.90110 1.87181 1.89734 1.90954 1.91278 1.91203 1.91324 1.91876 2.07607 -1.07538 -0.68647 2.44526 0.16267 -2.97262 2.92094 -0.21435 0.00423 3.14004 3.14077 -0.00520 0.00549 -3.14049 -3.12121 -1.03381 1.07119 0.01344 2.10084 -2.07734 -0.00171 -3.13459 2.91814 0.78348 -1.22508 -1.15486 2.99367 0.98511 0.88135 -1.25330 3.02132 -1.32073 1.77260 2.77374 -0.41611 0.72150 -2.46835 -3.06403 -0.95120 1.13462 -0.89842 1.21441 -2.98296 1.16550 -3.00485 -0.91903 3.02459 -1.11740 0.97185 -1.10907 1.03213 3.12139 0.90087 3.04207 -1.15186 -1.01958 1.07291 -3.12188 3.10315 -1.08754 1.00085 1.04325 3.13575 -1.05904 -1.04859 -3.13086 1.05374 1.08724 -0.99504 -3.09362 3.14135 1.05907 -1.03951 -0.05763 3.09403 3.12991 -0.00162 -3.08104 0.04900 0.01373 -3.13942 3.13880 -0.00677 -0.01283 3.12478 -0.01144 3.13318 -3.14154 0.00307 0.01528 -3.13760 -3.12227 0.00804 -0.00339 -3.13362 3.13517 0.00494 -0.13226 3.07028 3.00310 -0.07755 -3.09500 0.03701 -0.00125 3.13076 -0.05068 3.09581 3.14056 0.00386 0.02657 2.12962 -2.07606 -3.10466 -1.00161 1.07590 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00004 -0.00002 0.00002 -0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00011 -0.00011 -0.00009 -0.00010 0.00001 0.00011 -0.00001 0.00001 -0.00012 -0.00010 0.00010 0.00009 0.00009 0.00022 0.00021 0.00021 -0.00002 -0.00001 -0.00008 -0.00011 -0.00010 -0.00007 -0.00010 -0.00010 -0.00008 -0.00011 -0.00011 0.00005 0.00009 0.00005 0.00009 0.00008 0.00012 -0.00018 -0.00017 -0.00019 -0.00015 -0.00015 -0.00016 -0.00019 -0.00019 -0.00020 0.00010 0.00011 0.00011 0.00013 0.00014 0.00014 0.00011 0.00012 0.00012 0.00017 0.00017 0.00017 0.00015 0.00015 0.00015 0.00015 0.00015 0.00015 0.00011 0.00012 0.00013 0.00011 0.00012 0.00013 0.00011 0.00012 0.00013 0.00004 0.00005 -0.00001 0.00001 -0.00005 -0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00007 -0.00001 -0.00006 -0.00001 -0.00003 0.00003 0.00001 0.00005 0.00002 0.00000 -0.00002 0.00012 0.00012 0.00012 0.00014 0.00013 0.00013 2.51425 2.34156 2.69587 2.58463 1.90994 2.58754 2.51856 2.75090 2.51376 2.92943 2.87891 2.89765 2.06764 2.90924 2.07030 2.07285 2.89914 2.89984 2.07144 2.66424 2.64506 2.06626 2.06709 2.06354 2.06834 2.07136 2.06838 2.06980 2.06819 2.06569 2.63670 2.63595 2.04603 2.63083 2.04631 2.63319 2.04902 2.04833 2.77180 2.69755 2.62176 2.81714 2.06225 2.06444 2.06458 2.05607 2.05973 2.05985 2.15793 2.02158 2.04297 1.92142 2.11866 2.24309 1.85274 1.90522 1.94825 1.88598 1.98560 1.87734 1.85709 2.02633 1.91024 1.87581 1.88189 1.90657 1.85592 1.91365 1.95579 1.89750 1.92311 1.88130 1.89068 2.10192 2.13300 2.04731 1.94211 1.94984 1.92279 1.88845 1.88050 1.87753 1.94385 1.93036 1.94010 1.88195 1.88451 1.88065 1.92663 1.93288 1.96061 1.88142 1.88293 1.87656 2.08544 2.08133 2.11637 2.12430 2.08494 2.07389 2.09820 2.07961 2.10536 2.09450 2.08992 2.09876 2.08553 2.09270 2.10490 2.13548 2.11631 2.03138 2.22229 2.26861 1.79113 1.94082 2.10209 2.24023 2.10388 2.26064 1.91865 1.91682 1.93443 1.93629 1.90239 1.90110 1.87181 1.89734 1.90954 1.91277 1.91202 1.91324 1.91876 2.07610 -1.07537 -0.68645 2.44527 0.16255 -2.97273 2.92084 -0.21445 0.00423 3.14015 3.14076 -0.00519 0.00537 -3.14059 -3.12112 -1.03373 1.07128 0.01366 2.10105 -2.07713 -0.00173 -3.13459 2.91806 0.78337 -1.22518 -1.15493 2.99357 0.98501 0.88127 -1.25341 3.02122 -1.32069 1.77269 2.77379 -0.41601 0.72158 -2.46823 -3.06421 -0.95137 1.13443 -0.89857 1.21427 -2.98312 1.16531 -3.00504 -0.91924 3.02469 -1.11729 0.97197 -1.10894 1.03227 3.12153 0.90099 3.04219 -1.15174 -1.01942 1.07308 -3.12171 3.10330 -1.08739 1.00101 1.04340 3.13590 -1.05889 -1.04848 -3.13074 1.05387 1.08735 -0.99491 -3.09349 3.14146 1.05920 -1.03938 -0.05759 3.09408 3.12990 -0.00161 -3.08109 0.04894 0.01372 -3.13943 3.13881 -0.00676 -0.01284 3.12477 -0.01144 3.13317 -3.14154 0.00306 0.01528 -3.13762 -3.12227 0.00802 -0.00338 -3.13359 3.13519 0.00497 -0.13227 3.07021 3.00309 -0.07761 -3.09502 0.03698 -0.00122 3.13077 -0.05064 3.09583 3.14056 0.00384 0.02669 2.12973 -2.07594 -3.10452 -1.00148 1.07603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000708 0.000173 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.478054e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 19 20 22 22 22 23 23 23 21 18 13 18 39 5 21 23 20 7 9 10 24 8 25 26 11 12 27 13 14 28 29 30 31 32 33 34 35 36 15 16 37 17 38 17 40 41 19 20 21 22 42 43 44 45 46 47 1.3305 1.2391 1.4266 1.3677 1.0107 1.3693 1.3328 1.4557 1.3302 1.5502 1.5235 1.5334 1.0941 1.5395 1.0956 1.0969 1.5342 1.5345 1.0962 1.4099 1.3997 1.0934 1.0939 1.092 1.0945 1.0961 1.0945 1.0953 1.0944 1.0931 1.3953 1.3949 1.0827 1.3922 1.0829 1.3934 1.0843 1.0839 1.4668 1.4275 1.3874 1.4908 1.0913 1.0925 1.0925 1.088 1.09 1.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 13 13 18 5 5 21 4 7 7 7 9 9 10 6 6 6 8 8 25 7 7 7 11 11 12 6 6 13 6 6 6 28 28 29 8 8 8 31 31 32 8 8 8 34 34 35 3 3 9 9 9 16 13 13 17 14 14 17 15 15 16 2 2 3 18 18 20 5 5 19 1 1 4 20 20 20 42 42 43 4 4 4 45 45 46 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 39 39 21 23 23 20 9 10 24 10 24 24 8 25 26 25 26 26 11 12 27 12 27 27 13 14 14 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 9 15 15 16 37 37 17 38 38 17 40 40 16 41 41 3 19 19 20 21 21 19 22 22 4 19 19 42 43 44 43 44 44 45 46 47 46 47 47 123.6408 115.8268 117.0542 110.0891 121.3913 128.5186 106.1547 109.1589 111.6278 108.0572 113.7665 107.565 106.404 116.0999 109.4482 107.4762 107.8236 109.2398 106.3371 109.6446 112.0572 108.7195 110.1864 107.7903 108.3278 120.4317 122.2109 117.3026 111.2744 111.7178 110.1683 108.2003 107.7444 107.5749 111.3738 110.6014 111.1595 107.828 107.9746 107.7532 110.3873 110.7462 112.3348 107.7977 107.8831 107.5189 119.4865 119.2525 121.2585 121.7132 119.4587 118.8249 120.2186 119.1525 120.6285 120.0059 119.7437 120.2502 119.4922 119.9031 120.6015 122.3534 121.2554 116.3902 127.3273 129.9822 102.6241 111.2007 120.4407 128.3564 120.5432 129.5256 109.9307 109.8251 110.8348 110.9416 108.9991 108.9248 107.2469 108.7094 109.4083 109.5939 109.5515 109.6205 109.9367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 18 18 39 39 13 13 39 39 21 23 5 5 23 23 5 5 5 21 21 21 4 4 9 9 9 10 10 10 24 24 24 7 7 10 10 24 24 7 7 7 9 9 9 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 12 12 12 27 27 27 7 7 7 11 11 11 27 27 27 6 6 14 14 6 6 13 13 3 3 9 9 9 9 37 37 13 13 38 38 14 14 40 40 2 2 3 3 18 18 21 21 18 18 20 20 5 5 5 19 19 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 13 13 13 13 18 18 18 18 5 5 21 21 21 21 23 23 23 23 23 23 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 9 15 9 15 2 19 2 19 20 20 1 19 1 19 45 46 47 45 46 47 19 22 8 25 26 8 25 26 8 25 26 13 14 13 14 13 14 28 29 30 28 29 30 28 29 30 11 12 27 11 12 27 11 12 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 15 3 15 16 37 16 37 17 38 17 38 17 40 17 40 16 41 16 41 15 41 15 41 20 21 20 21 5 22 5 22 1 4 1 4 42 43 44 42 43 118.9502 -61.6149 -39.3316 140.1033 9.3201 -170.3185 167.3573 -12.2813 0.2422 179.911 179.9531 -0.2981 0.3145 -179.9367 -178.8323 -59.2331 61.3748 0.7701 120.3693 -119.0227 -0.098 -179.5986 167.1969 44.8902 -70.1918 -66.1688 171.5245 56.4424 50.4979 -71.8088 173.1091 -75.6725 101.5627 158.9237 -23.8412 41.3389 -141.4259 -175.5558 -54.4995 65.009 -51.4755 69.5807 -170.9107 66.7784 -172.1653 -52.6568 173.2961 -64.0221 55.6832 -63.5448 59.1369 178.8422 51.6162 174.2979 -65.9968 -58.4177 61.4732 -178.8704 177.7975 -62.3116 57.3447 59.7741 179.665 -60.6787 -60.0796 -179.3853 60.3748 62.2943 -57.0113 -177.2513 179.9861 60.6804 -59.5595 -3.3019 177.2748 179.3306 -0.0927 -176.5304 2.8075 0.7868 -179.8753 179.8401 -0.388 -0.7353 179.0366 -0.6553 179.5179 -179.9972 0.1759 0.8754 -179.771 -178.8931 0.4605 -0.1941 -179.543 179.6319 0.283 -7.5777 175.9139 172.0651 -4.4432 -177.3305 2.1203 -0.0716 179.3793 -2.9039 177.3766 179.9408 0.2213 1.5224 122.0181 -118.9492 -177.8838 -57.3881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 673 A 650 A 650 1020 673 85 85 2020.9989829645 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0529158560 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.400217 0.000000 2.960851 2.284708 0.000000 2.312732 4.567869 4.261842 0.000000 3.472799 4.266095 4.660077 1.369262 0.000000 4.408263 4.506492 2.885528 5.957354 6.512889 0.000000 4.714336 4.178054 3.272371 5.688824 5.989859 1.550198 0.000000 4.755401 5.126142 4.249905 5.452140 5.814049 2.621655 1.539511 0.000000 4.827970 3.924246 2.450067 6.394971 6.828346 1.523451 2.504825 3.911719 0.000000 5.535365 6.020624 4.347760 7.214622 7.871046 1.533375 2.550802 3.185848 2.560277 0.000000 5.791785 5.488451 5.218917 5.946425 5.997108 3.938727 2.512322 1.534156 5.009313 4.500780 0.000000 3.567106 5.056803 4.003263 4.176165 4.744164 3.170762 2.549358 1.534533 4.425207 3.925152 2.516582 0.000000 4.254431 2.830442 1.426582 5.677453 6.019616 2.546456 3.206756 4.539442 1.409862 3.845098 5.525098 4.724770 0.000000 6.187992 4.880967 3.709828 7.779220 8.164379 2.559951 3.458462 4.901522 1.399704 2.944373 5.883165 5.650791 2.399423 0.000000 5.267151 3.046756 2.434601 6.560288 6.766534 3.836672 4.445366 5.850397 2.444592 4.985479 6.710147 6.081724 1.395280 2.776373 0.000000 6.930607 5.009632 4.206956 8.449732 8.732505 3.846561 4.626938 6.132967 2.440807 4.329348 7.002669 6.826526 2.780479 1.394887 2.406203 0.000000 6.540691 4.220826 3.713791 7.916136 8.112688 4.349856 5.034478 6.539189 2.827581 5.186028 7.367949 7.012353 2.416660 2.414821 1.392173 1.393425 0.000000 3.178563 1.239099 1.367724 3.660332 3.690103 3.861370 3.726392 4.527142 3.527011 5.389231 5.148700 4.194226 2.463259 4.721171 3.110477 5.091623 4.429140 0.000000 2.458559 2.360678 2.409456 2.227485 2.276099 4.620553 4.348358 4.681678 4.668758 6.087938 5.216061 3.915140 3.756259 5.975095 4.511693 6.480070 5.858185 1.466773 0.000000 3.512171 2.979758 3.766918 2.158227 1.330228 5.818877 5.263719 5.385465 5.924680 7.274185 5.562135 4.594175 5.027572 7.192311 5.665575 7.653785 6.982534 2.593908 1.427485 0.000000 1.330486 3.674967 2.971901 1.332768 2.214676 4.806249 4.731552 4.765306 5.131081 6.115295 5.494577 3.628900 4.389489 6.508969 5.306609 7.164760 6.651359 2.586764 1.387373 2.197314 0.000000 4.952536 3.024117 4.587514 3.584119 2.449756 6.608382 5.855032 6.089503 6.550422 8.091757 5.961783 5.580872 5.619425 7.678063 6.033768 7.985987 7.244351 3.242273 2.627016 1.490765 3.663030 0.000000 2.915494 6.006415 5.460789 1.455716 2.463835 6.867253 6.681708 6.209866 7.470047 7.957310 6.739817 4.763027 6.862733 8.866338 7.805278 9.619939 9.149452 5.040318 3.650458 3.548278 2.512347 4.887052 0.000000 3.446859 4.511804 2.568142 5.190691 5.921184 1.094145 2.156795 2.784144 2.127003 2.120379 4.232403 2.761264 2.693531 3.343788 4.056703 4.518747 4.806127 3.611960 4.117115 5.383410 4.034218 6.377965 5.988105 0.000000 4.374249 3.151865 2.680196 5.078610 5.205656 2.175844 1.095557 2.145425 2.619858 3.487546 2.747314 2.756192 2.826151 3.696880 3.973945 4.630602 4.746548 2.814198 3.500757 4.342857 4.133130 4.823885 6.227767 2.561131 0.000000 5.791799 4.676582 4.060651 6.699807 6.887173 2.151189 1.096902 2.164766 2.794208 2.730319 2.672541 3.487572 3.681629 3.327872 4.728717 4.452102 5.050049 4.471519 5.242967 6.074999 5.760103 6.468588 7.729219 3.043149 1.754850 0.000000 5.382796 6.105849 5.001320 6.288228 6.772201 2.829856 2.157510 1.096158 4.268718 2.822925 2.140751 2.148076 5.137397 5.088347 6.459680 6.418214 7.012197 5.467042 5.650682 6.418528 5.595043 7.175992 6.898698 3.041802 3.047732 2.520029 0.000000 5.764451 6.494758 4.617153 7.674422 8.432499 2.182539 3.507131 4.198359 2.772139 1.093419 5.568223 4.733131 4.002540 2.931457 5.003874 4.200080 5.091657 5.818615 6.563555 7.847831 6.511282 8.733744 8.364296 2.511986 4.326250 3.719585 3.830951 0.000000 6.481850 6.390437 4.997325 8.021054 8.554712 2.188398 2.775997 3.498192 2.915689 1.093859 4.545804 4.560786 4.300901 2.889797 5.298346 4.230690 5.274463 5.942018 6.754743 7.868863 6.937586 8.532067 8.835924 3.049153 3.746017 2.502321 3.072603 1.771790 0.000000 5.527832 6.587606 4.893205 7.131597 7.861927 2.167546 2.834738 2.898669 3.490950 1.091976 4.246703 3.518749 4.655201 4.025164 5.895449 5.412409 6.216010 5.849129 6.314679 7.427334 6.157751 8.332498 7.713064 2.402181 3.850190 3.136975 2.247397 1.765153 1.763600 0.000000 6.702723 5.926805 5.757659 6.956159 6.949723 4.189335 2.756568 2.185303 5.145749 4.556200 1.094519 3.480138 5.814977 5.784893 6.905800 6.873111 7.375412 5.747360 6.023964 6.396478 6.428085 6.644666 7.806668 4.722579 3.113367 2.457475 2.490149 5.648563 4.335804 4.399710 0.000000 5.585356 4.786230 4.920188 5.425195 5.263204 4.263462 2.770372 2.176810 5.102036 5.121612 1.096116 2.784457 5.353021 6.049700 6.441232 7.025557 7.199523 4.579006 4.587799 4.745165 5.051395 4.980498 6.350800 4.503764 2.552309 3.008387 3.060684 6.152458 5.212656 5.015222 1.770327 0.000000 6.182557 6.370448 6.060649 6.153262 6.230024 4.781008 3.477127 2.182640 5.973456 5.195498 1.094542 2.752336 6.487246 6.878521 7.715589 8.042634 8.416699 5.954166 5.799777 6.010835 5.897167 6.460394 6.748657 4.934879 3.751094 3.693507 2.492846 6.243893 5.287684 4.738163 1.770702 1.769503 0.000000 3.110455 4.264817 3.550566 3.303968 3.714260 3.537472 2.801738 2.173818 4.506787 4.603749 2.780868 1.095291 4.489464 5.813642 5.758187 6.841578 6.820364 3.426169 2.960586 3.514868 2.814747 4.500865 4.103772 3.103868 2.558781 3.770442 3.063430 5.379291 5.223527 4.391987 3.794107 2.599817 3.116380 0.000000 4.160468 5.998627 5.045551 4.455620 5.027478 4.166584 3.500799 2.177707 5.489288 4.702280 2.743443 1.094439 5.816355 6.678759 7.172153 7.887937 8.104743 5.145409 4.657048 5.121703 4.203561 6.106302 4.764481 3.743080 3.754178 4.319333 2.495218 5.508344 5.299163 4.094379 3.749634 3.110599 2.524459 1.769253 0.000000 3.004983 5.233923 3.732231 4.175838 5.004242 2.874043 2.832496 2.196494 4.140900 3.540148 3.485870 1.093114 4.453246 5.391299 5.833813 6.580597 6.770169 4.212415 3.979629 4.895238 3.459267 6.048638 4.651325 2.157734 3.142501 3.850465 2.510838 4.150742 4.381477 3.116262 4.345176 3.802856 3.758566 1.769144 1.764354 0.000000 6.840415 5.810475 4.593152 8.471889 8.901277 2.766519 3.637443 4.941661 2.149895 2.576495 5.911193 5.862732 3.386870 1.082712 3.858940 2.138754 3.387718 5.612980 6.785309 7.985593 7.231813 8.491853 9.486940 3.665501 4.140838 3.310666 4.908527 2.537570 2.217895 3.645396 5.681885 6.251380 6.854602 6.201395 6.811483 5.615196 0.000000 5.250309 2.787974 2.636908 6.337272 6.452441 4.688630 5.187290 6.500649 3.416376 5.935578 7.292220 6.553528 2.142759 3.859010 1.082861 3.393411 2.155647 2.975845 4.291149 5.337830 5.156764 5.632676 7.608541 4.747954 4.554430 5.559954 7.206769 5.958307 6.314485 6.783331 7.574330 6.892412 8.267266 6.075569 7.619616 6.319130 4.941625 0.000000 2.208509 3.153918 1.010697 3.904826 4.574572 2.655321 3.219279 3.931803 2.676671 4.005478 5.084415 3.441760 2.076759 4.026719 3.241113 4.739866 4.430831 2.037071 2.524416 3.935935 2.586312 5.002235 4.924534 1.980752 2.865631 4.163910 4.581971 4.236141 4.822843 4.381612 5.730119 4.926282 5.811664 3.127401 4.438420 2.961263 4.769560 3.508742 0.000000 7.992385 5.997825 5.291234 9.531552 9.800744 4.708376 5.465382 6.952900 3.415767 4.938796 7.768235 7.757278 3.864727 2.149914 3.392128 1.084292 2.153977 6.153802 7.553768 8.704498 8.247444 8.974759 10.697332 5.448648 5.552805 5.136342 7.144365 4.731158 4.665022 6.029254 7.520476 7.844863 8.807264 7.831190 8.796487 7.521230 2.454851 4.295897 5.807000 0.000000 7.378069 4.791217 4.581788 8.671276 8.795074 5.433655 6.074520 7.584671 3.911500 6.240407 8.350024 8.046101 3.397712 3.401132 2.148870 2.157380 1.083929 5.155394 6.581472 7.627683 7.436214 7.768249 9.928869 5.869232 5.724609 6.044906 8.079690 6.096413 6.283945 7.282023 8.328019 8.121772 9.410739 7.796132 9.139907 7.813567 4.285550 2.484257 5.350063 2.491463 0.000000 5.612426 4.113525 5.612760 3.867874 2.537848 7.539538 6.704845 6.758217 7.581777 8.990243 6.482809 6.166216 6.688092 8.728170 7.123848 9.065878 8.333511 4.289881 3.485419 2.125279 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8054,.0473,-2.1556;.1739,-2.0974,1.323;-.4649,-1.0539,-.6065;3.6861,-.1122,-.8192;4.062,-.6022,.4029;-2.0865,1.3317,-.5319;-1.4422,1.7229,.8228;-.5194,2.955,.8032;-2.6957,-.0595,-.4126;-3.0743,2.3994,-1.0171;-.0995,3.3077,2.236;.7209,2.7322,-.0725;-1.8711,-1.203,-.4176;-4.0699,-.2597,-.2379;-2.4051,-2.4815,-.253;-4.6083,-1.534,-.0587;-3.774,-2.65,-.0639;.4684,-1.4363,.3172;1.8497,-1.0143,.0615;2.9705,-1.1445,.9359;2.3905,-.3452,-1.027;3.0216,-1.7716,2.2874;4.6379,.5595,-1.6922;-1.2925,1.2812,-1.283;-.8636,.8767,1.2093;-2.2563,1.8924,1.538;-1.0784,3.8068,.3987;-3.5831,2.0828,-1.9317;-3.8345,2.6204,-.2623;-2.546,3.3298,-1.2351;-.9697,3.5089,2.8686;.4604,2.481,2.6883;.5425,4.1941,2.2527;1.3061,1.8859,.303;1.3664,3.6159,-.0625;.4623,2.5255,-1.1143;-4.7357,.594,-.2305;-1.7422,-3.3374,-.2782;-.1829,-.3596,-1.2847;-5.6771,-1.6516,.0816;-4.183,-3.6453,.0671;4.0252,-1.6717,2.7041;2.3069,-1.2965,2.9634;2.7632,-2.8319,2.2359;4.1188,.8808,-2.5928;5.0495,1.4284,-1.1788;5.4396,-.1296,-1.9579; 0.3590525 0.1843093 0.1527037 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 650 RedAO= T EigKep= 1.30D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 8.47D-07 NBFU= 647 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 672 672 673 673 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1040.05148896954 -1040.05148897 1 1.035560603587e+03 -6.465297815141e+03 2.368727635751e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323701932 LenY= 11323248330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14560 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 4.78D-14 1.00D-09 XBig12= 2.85D+02 8.32D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 4.78D-14 1.00D-09 XBig12= 4.86D+01 1.96D+00. 141 vectors produced by pass 2 Test12= 4.78D-14 1.00D-09 XBig12= 4.92D-01 7.03D-02. 141 vectors produced by pass 3 Test12= 4.78D-14 1.00D-09 XBig12= 2.09D-03 4.52D-03. 141 vectors produced by pass 4 Test12= 4.78D-14 1.00D-09 XBig12= 4.12D-06 1.21D-04. 115 vectors produced by pass 5 Test12= 4.78D-14 1.00D-09 XBig12= 6.75D-09 4.50D-06. 39 vectors produced by pass 6 Test12= 4.78D-14 1.00D-09 XBig12= 9.52D-12 2.31D-07. 3 vectors produced by pass 7 Test12= 4.78D-14 1.00D-09 XBig12= 1.23D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 862 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 347.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 413.712 25.330 333.217 -3.038 -30.915 295.140 408.563 21.628 340.736 -5.581 -36.149 307.797 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT55785S 2022-09-11T08:15:41.000 -24.73596 -19.10399 -14.40975 -14.35022 -14.34283 -10.31254 -10.29700 -10.22039 -10.21844 -10.21051 -10.19194 -10.18615 -10.17596 -10.17594 -10.17401 -10.17336 -10.17251 -10.16538 -10.16369 -10.15607 -10.15086 -10.14711 -10.14604 -1.28016 -1.07125 -1.05304 -0.94607 -0.86982 -0.85887 -0.81586 -0.81352 -0.77886 -0.75382 -0.74686 -0.72967 -0.70309 -0.67621 -0.67385 -0.64834 -0.63269 -0.62784 -0.60741 -0.58692 -0.57640 -0.56232 -0.54687 -0.53830 -0.52699 -0.50629 -0.49727 -0.47845 -0.47346 -0.47062 -0.46268 -0.46051 -0.44546 -0.43957 -0.43240 -0.42785 -0.42419 -0.42240 -0.41646 -0.41219 -0.40690 -0.39880 -0.38646 -0.38506 -0.38107 -0.37696 -0.37247 -0.37126 -0.35814 -0.34819 -0.34517 -0.33386 -0.31554 -0.31507 -0.31476 -0.31016 -0.29661 -0.28455 -0.26681 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1.12574 1.13066 1.13410 1.14048 1.15042 1.15433 1.16930 1.17834 1.19505 1.21191 1.22360 1.22704 1.23900 1.25123 1.25913 1.28035 1.29269 1.31739 1.31921 1.33286 1.33366 1.34418 1.36103 1.37160 1.39772 1.41289 1.42641 1.43692 1.44163 1.44688 1.45410 1.47038 1.47518 1.47838 1.48501 1.48727 1.49681 1.50028 1.50602 1.50902 1.51581 1.52656 1.53399 1.53694 1.54656 1.55423 1.56056 1.56467 1.56728 1.57084 1.57757 1.58234 1.58320 1.58765 1.59236 1.60009 1.61414 1.61598 1.62176 1.62905 1.63346 1.63901 1.64493 1.64553 1.65120 1.65748 1.67114 1.67286 1.68401 1.69107 1.70079 1.71149 1.71505 1.73137 1.73812 1.74311 1.74807 1.75185 1.75916 1.76919 1.77701 1.78467 1.78806 1.79011 1.80015 1.81082 1.82087 1.82796 1.83063 1.84443 1.85449 1.85827 1.87769 1.88565 1.88953 1.90283 1.91388 1.91786 1.92734 1.93548 1.94158 1.96983 1.97242 1.98581 1.98767 1.99013 1.99340 2.00240 2.00574 2.01532 2.01924 2.03785 2.04781 2.05639 2.06238 2.06799 2.07631 2.08537 2.09840 2.11852 2.12545 2.13542 2.13869 2.15036 2.15887 2.17115 2.17735 2.18832 2.19155 2.19870 2.21126 2.21766 2.23410 2.24465 2.25532 2.29158 2.30153 2.31050 2.33480 2.34492 2.35807 2.36964 2.39387 2.40538 2.41206 2.41975 2.42498 2.44116 2.45477 2.46544 2.47449 2.48029 2.48163 2.48522 2.49504 2.51494 2.52150 2.52413 2.52633 2.54270 2.54918 2.55728 2.55741 2.56893 2.57195 2.57392 2.57810 2.58528 2.59286 2.60771 2.61573 2.62737 2.63738 2.64078 2.64864 2.66242 2.67510 2.67977 2.68644 2.68781 2.69754 2.70782 2.71638 2.71893 2.73092 2.74040 2.75222 2.75913 2.76759 2.77172 2.78314 2.79502 2.79635 2.81519 2.82125 2.82244 2.84526 2.85148 2.85832 2.86595 2.87134 2.87775 2.88773 2.90351 2.90949 2.91894 2.93003 2.94707 2.94850 2.96512 2.96978 2.98123 2.99590 3.00079 3.01686 3.02610 3.03238 3.05010 3.05972 3.06625 3.08801 3.10872 3.12987 3.15375 3.17003 3.19667 3.20805 3.21984 3.23342 3.25303 3.28659 3.33977 3.34524 3.36897 3.37704 3.38851 3.42703 3.44060 3.44778 3.48724 3.54122 3.54842 3.56539 3.59517 3.62922 3.71005 3.73709 3.74244 3.76252 3.77096 3.79817 3.80066 3.80664 3.81596 3.81868 3.83947 3.84403 3.85364 3.86207 3.87053 3.89119 3.93064 3.94089 3.96642 3.97858 4.00064 4.02223 4.04668 4.06071 4.07521 4.09566 4.12166 4.14868 4.19193 4.24385 4.27278 4.31732 4.38034 4.40140 4.42888 4.58909 4.84048 4.85650 4.90389 5.03313 5.10266 5.13374 5.32261 5.42845 5.81245 6.33536 6.48561 6.79519 23.61462 23.69966 23.85409 23.86437 23.89711 23.91515 23.94050 23.95157 23.96474 23.97967 23.98472 23.99000 23.99925 24.01687 24.07228 24.07817 24.10079 24.19361 35.52780 35.58048 35.65931 50.05285 66.80041 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.151631 -0.455897 0.085913 0.155359 -0.217664 0.266243 -0.532937 0.321017 0.770896 -0.666429 -0.626088 -0.669316 -0.184605 -0.395541 -0.098854 -0.562135 -0.080290 -0.283139 1.310389 -0.478947 -0.576548 -0.723530 -0.271605 0.163963 0.152223 0.145119 0.132681 0.155337 0.167211 0.161651 0.146272 0.149210 0.148110 0.180110 0.150076 0.156777 0.158707 0.162237 0.276378 0.162129 0.163467 0.169214 0.180902 0.185838 0.190076 0.204992 0.202662 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F O N N N C C C C C C C C C C C C C C C C C C -0.151631 -0.455897 0.362291 0.155359 -0.217664 0.430206 -0.235595 0.453698 0.770896 -0.182230 -0.182496 -0.182354 -0.184605 -0.236835 0.063383 -0.400007 0.083177 -0.283139 1.310389 -0.478947 -0.576548 -0.187576 0.326124 -0.00000 4.83947852e-01 2.00342585e+00 -2.16580546e+00 4.13711976e+02 2.53295404e+01 3.33216581e+02 -3.03793162e+00 -3.09152278e+01 2.95139705e+02 -0.0009 -0.0006 -0.0003 2.3900 8.8994 11.7476 25.2986 32.8689 39.0257 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9718 32.5024 38.8691 44.7356 59.6335 66.1554 71.3225 87.0883 120.3919 127.7087 148.6642 157.1872 171.1432 187.7375 209.2889 239.4017 242.3102 254.4004 269.3347 277.0287 291.9704 295.1140 315.6689 331.5245 335.8995 379.2070 383.1039 403.7069 419.9088 432.1780 454.9902 504.4454 518.5441 544.8256 571.8224 574.2351 596.6839 611.5663 628.4216 655.9544 679.0313 687.8519 756.5233 763.3148 767.0826 782.1579 829.6374 840.9975 860.0513 875.2839 897.8830 913.1766 940.5650 945.8055 965.8854 972.7413 975.8313 1003.7455 1014.6338 1035.4747 1041.0654 1056.2882 1057.5188 1069.5060 1094.1252 1108.0254 1129.6067 1142.7956 1149.7216 1172.2423 1183.8836 1186.2790 1190.1825 1214.1852 1255.9417 1264.1539 1271.1304 1306.2218 1309.9382 1320.9425 1337.5537 1341.3696 1363.7717 1385.2328 1395.2743 1400.8065 1404.6059 1409.1920 1419.2497 1423.8175 1451.0377 1453.3567 1465.9864 1470.4214 1473.0454 1474.4154 1475.7628 1481.4460 1485.6150 1487.9433 1490.5147 1492.9301 1495.9357 1497.2540 1514.8359 1540.6745 1566.0317 1591.5223 1611.0047 1639.7020 1645.9077 3005.9606 3008.9134 3012.3318 3017.1424 3026.9295 3034.3816 3040.6627 3053.7342 3065.5638 3067.5837 3075.6587 3076.6170 3085.8945 3088.5109 3099.1522 3099.9585 3120.0960 3140.2093 3167.4605 3170.0372 3183.9011 3197.2133 3201.3050 3600.6809 4.6092 3.0910 2.9563 3.4388 1.4448 3.6098 5.5207 3.8950 3.6352 2.7362 4.7633 1.3054 1.9849 3.8538 3.5294 2.8373 1.0914 3.5408 2.0910 1.7168 3.8390 1.3041 3.0657 4.6058 2.8276 4.8860 3.1818 5.6782 2.2967 3.1791 2.4411 3.6842 2.1038 2.5310 2.8044 2.3578 4.6793 4.1273 5.3968 8.0272 6.3720 6.7383 4.4451 1.8406 1.9614 8.6139 2.7414 3.4999 1.8623 2.1840 2.4643 1.7418 1.1924 4.7386 1.6746 1.6069 1.5385 1.3026 1.6771 1.7489 1.7872 1.5298 2.5041 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Gaussian 16 11-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24FN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.21050319999983 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction penfluten CONF46 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 673 A 650 A 650 1020 673 85 85 2020.9989829645 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0529158560 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.400217 0.000000 2.960851 2.284708 0.000000 2.312732 4.567869 4.261842 0.000000 3.472799 4.266095 4.660077 1.369262 0.000000 4.408263 4.506492 2.885528 5.957354 6.512889 0.000000 4.714336 4.178054 3.272371 5.688824 5.989859 1.550198 0.000000 4.755401 5.126142 4.249905 5.452140 5.814049 2.621655 1.539511 0.000000 4.827970 3.924246 2.450067 6.394971 6.828346 1.523451 2.504825 3.911719 0.000000 5.535365 6.020624 4.347760 7.214622 7.871046 1.533375 2.550802 3.185848 2.560277 0.000000 5.791785 5.488451 5.218917 5.946425 5.997108 3.938727 2.512322 1.534156 5.009313 4.500780 0.000000 3.567106 5.056803 4.003263 4.176165 4.744164 3.170762 2.549358 1.534533 4.425207 3.925152 2.516582 0.000000 4.254431 2.830442 1.426582 5.677453 6.019616 2.546456 3.206756 4.539442 1.409862 3.845098 5.525098 4.724770 0.000000 6.187992 4.880967 3.709828 7.779220 8.164379 2.559951 3.458462 4.901522 1.399704 2.944373 5.883165 5.650791 2.399423 0.000000 5.267151 3.046756 2.434601 6.560288 6.766534 3.836672 4.445366 5.850397 2.444592 4.985479 6.710147 6.081724 1.395280 2.776373 0.000000 6.930607 5.009632 4.206956 8.449732 8.732505 3.846561 4.626938 6.132967 2.440807 4.329348 7.002669 6.826526 2.780479 1.394887 2.406203 0.000000 6.540691 4.220826 3.713791 7.916136 8.112688 4.349856 5.034478 6.539189 2.827581 5.186028 7.367949 7.012353 2.416660 2.414821 1.392173 1.393425 0.000000 3.178563 1.239099 1.367724 3.660332 3.690103 3.861370 3.726392 4.527142 3.527011 5.389231 5.148700 4.194226 2.463259 4.721171 3.110477 5.091623 4.429140 0.000000 2.458559 2.360678 2.409456 2.227485 2.276099 4.620553 4.348358 4.681678 4.668758 6.087938 5.216061 3.915140 3.756259 5.975095 4.511693 6.480070 5.858185 1.466773 0.000000 3.512171 2.979758 3.766918 2.158227 1.330228 5.818877 5.263719 5.385465 5.924680 7.274185 5.562135 4.594175 5.027572 7.192311 5.665575 7.653785 6.982534 2.593908 1.427485 0.000000 1.330486 3.674967 2.971901 1.332768 2.214676 4.806249 4.731552 4.765306 5.131081 6.115295 5.494577 3.628900 4.389489 6.508969 5.306609 7.164760 6.651359 2.586764 1.387373 2.197314 0.000000 4.952536 3.024117 4.587514 3.584119 2.449756 6.608382 5.855032 6.089503 6.550422 8.091757 5.961783 5.580872 5.619425 7.678063 6.033768 7.985987 7.244351 3.242273 2.627016 1.490765 3.663030 0.000000 2.915494 6.006415 5.460789 1.455716 2.463835 6.867253 6.681708 6.209866 7.470047 7.957310 6.739817 4.763027 6.862733 8.866338 7.805278 9.619939 9.149452 5.040318 3.650458 3.548278 2.512347 4.887052 0.000000 3.446859 4.511804 2.568142 5.190691 5.921184 1.094145 2.156795 2.784144 2.127003 2.120379 4.232403 2.761264 2.693531 3.343788 4.056703 4.518747 4.806127 3.611960 4.117115 5.383410 4.034218 6.377965 5.988105 0.000000 4.374249 3.151865 2.680196 5.078610 5.205656 2.175844 1.095557 2.145425 2.619858 3.487546 2.747314 2.756192 2.826151 3.696880 3.973945 4.630602 4.746548 2.814198 3.500757 4.342857 4.133130 4.823885 6.227767 2.561131 0.000000 5.791799 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4.893205 7.131597 7.861927 2.167546 2.834738 2.898669 3.490950 1.091976 4.246703 3.518749 4.655201 4.025164 5.895449 5.412409 6.216010 5.849129 6.314679 7.427334 6.157751 8.332498 7.713064 2.402181 3.850190 3.136975 2.247397 1.765153 1.763600 0.000000 6.702723 5.926805 5.757659 6.956159 6.949723 4.189335 2.756568 2.185303 5.145749 4.556200 1.094519 3.480138 5.814977 5.784893 6.905800 6.873111 7.375412 5.747360 6.023964 6.396478 6.428085 6.644666 7.806668 4.722579 3.113367 2.457475 2.490149 5.648563 4.335804 4.399710 0.000000 5.585356 4.786230 4.920188 5.425195 5.263204 4.263462 2.770372 2.176810 5.102036 5.121612 1.096116 2.784457 5.353021 6.049700 6.441232 7.025557 7.199523 4.579006 4.587799 4.745165 5.051395 4.980498 6.350800 4.503764 2.552309 3.008387 3.060684 6.152458 5.212656 5.015222 1.770327 0.000000 6.182557 6.370448 6.060649 6.153262 6.230024 4.781008 3.477127 2.182640 5.973456 5.195498 1.094542 2.752336 6.487246 6.878521 7.715589 8.042634 8.416699 5.954166 5.799777 6.010835 5.897167 6.460394 6.748657 4.934879 3.751094 3.693507 2.492846 6.243893 5.287684 4.738163 1.770702 1.769503 0.000000 3.110455 4.264817 3.550566 3.303968 3.714260 3.537472 2.801738 2.173818 4.506787 4.603749 2.780868 1.095291 4.489464 5.813642 5.758187 6.841578 6.820364 3.426169 2.960586 3.514868 2.814747 4.500865 4.103772 3.103868 2.558781 3.770442 3.063430 5.379291 5.223527 4.391987 3.794107 2.599817 3.116380 0.000000 4.160468 5.998627 5.045551 4.455620 5.027478 4.166584 3.500799 2.177707 5.489288 4.702280 2.743443 1.094439 5.816355 6.678759 7.172153 7.887937 8.104743 5.145409 4.657048 5.121703 4.203561 6.106302 4.764481 3.743080 3.754178 4.319333 2.495218 5.508344 5.299163 4.094379 3.749634 3.110599 2.524459 1.769253 0.000000 3.004983 5.233923 3.732231 4.175838 5.004242 2.874043 2.832496 2.196494 4.140900 3.540148 3.485870 1.093114 4.453246 5.391299 5.833813 6.580597 6.770169 4.212415 3.979629 4.895238 3.459267 6.048638 4.651325 2.157734 3.142501 3.850465 2.510838 4.150742 4.381477 3.116262 4.345176 3.802856 3.758566 1.769144 1.764354 0.000000 6.840415 5.810475 4.593152 8.471889 8.901277 2.766519 3.637443 4.941661 2.149895 2.576495 5.911193 5.862732 3.386870 1.082712 3.858940 2.138754 3.387718 5.612980 6.785309 7.985593 7.231813 8.491853 9.486940 3.665501 4.140838 3.310666 4.908527 2.537570 2.217895 3.645396 5.681885 6.251380 6.854602 6.201395 6.811483 5.615196 0.000000 5.250309 2.787974 2.636908 6.337272 6.452441 4.688630 5.187290 6.500649 3.416376 5.935578 7.292220 6.553528 2.142759 3.859010 1.082861 3.393411 2.155647 2.975845 4.291149 5.337830 5.156764 5.632676 7.608541 4.747954 4.554430 5.559954 7.206769 5.958307 6.314485 6.783331 7.574330 6.892412 8.267266 6.075569 7.619616 6.319130 4.941625 0.000000 2.208509 3.153918 1.010697 3.904826 4.574572 2.655321 3.219279 3.931803 2.676671 4.005478 5.084415 3.441760 2.076759 4.026719 3.241113 4.739866 4.430831 2.037071 2.524416 3.935935 2.586312 5.002235 4.924534 1.980752 2.865631 4.163910 4.581971 4.236141 4.822843 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5.154129 1.090026 6.911317 7.125529 8.691177 7.970696 9.289946 9.820712 8.732636 8.809750 7.293490 7.772031 5.124404 5.849122 5.703920 10.346211 8.042920 5.667333 11.404178 10.442884 5.110033 5.949303 5.661537 1.780009 1.785051 0.000000 C18H24FN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.21050319999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8054,.0473,-2.1556;.1739,-2.0974,1.323;-.4649,-1.0539,-.6065;3.6861,-.1122,-.8192;4.062,-.6022,.4029;-2.0865,1.3317,-.5319;-1.4422,1.7229,.8228;-.5194,2.955,.8032;-2.6957,-.0595,-.4126;-3.0743,2.3994,-1.0171;-.0995,3.3077,2.236;.7209,2.7322,-.0725;-1.8711,-1.203,-.4176;-4.0699,-.2597,-.2379;-2.4051,-2.4815,-.253;-4.6083,-1.534,-.0587;-3.774,-2.65,-.0639;.4684,-1.4363,.3172;1.8497,-1.0143,.0615;2.9705,-1.1445,.9359;2.3905,-.3452,-1.027;3.0216,-1.7716,2.2874;4.6379,.5595,-1.6922;-1.2925,1.2812,-1.283;-.8636,.8767,1.2093;-2.2563,1.8924,1.538;-1.0784,3.8068,.3987;-3.5831,2.0828,-1.9317;-3.8345,2.6204,-.2623;-2.546,3.3298,-1.2351;-.9697,3.5089,2.8686;.4604,2.481,2.6883;.5425,4.1941,2.2527;1.3061,1.8859,.303;1.3664,3.6159,-.0625;.4623,2.5255,-1.1143;-4.7357,.594,-.2305;-1.7422,-3.3374,-.2782;-.1829,-.3596,-1.2847;-5.6771,-1.6516,.0816;-4.183,-3.6453,.0671;4.0252,-1.6717,2.7041;2.3069,-1.2965,2.9634;2.7632,-2.8319,2.2359;4.1188,.8808,-2.5928;5.0495,1.4284,-1.1788;5.4396,-.1296,-1.9579; 0.3590525 0.1843093 0.1527037 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 650 RedAO= T EigKep= 1.30D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 8.47D-07 NBFU= 647 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 672 672 673 673 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1040.05148896942 -1040.05148897 1 1.035560604923e+03 -6.465297815363e+03 2.368727634637e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323701932 LenY= 11323248330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT430.600S 2022-09-11T08:16:36.000 -24.73596 -19.10399 -14.40975 -14.35022 -14.34283 -10.31254 -10.29700 -10.22039 -10.21844 -10.21051 -10.19194 -10.18615 -10.17596 -10.17594 -10.17401 -10.17336 -10.17251 -10.16538 -10.16369 -10.15607 -10.15086 -10.14711 -10.14604 -1.28016 -1.07125 -1.05304 -0.94607 -0.86982 -0.85887 -0.81586 -0.81352 -0.77886 -0.75382 -0.74686 -0.72967 -0.70309 -0.67621 -0.67385 -0.64834 -0.63269 -0.62784 -0.60741 -0.58692 -0.57640 -0.56232 -0.54687 -0.53830 -0.52699 -0.50629 -0.49727 -0.47845 -0.47346 -0.47062 -0.46268 -0.46051 -0.44546 -0.43957 -0.43240 -0.42785 -0.42419 -0.42240 -0.41646 -0.41219 -0.40690 -0.39880 -0.38646 -0.38506 -0.38107 -0.37696 -0.37247 -0.37126 -0.35814 -0.34819 -0.34517 -0.33386 -0.31554 -0.31507 -0.31476 -0.31016 -0.29661 -0.28455 -0.26681 -0.26419 -0.25323 -0.23748 -0.03711 -0.01454 -0.00837 0.00024 0.00280 0.01264 0.01561 0.01771 0.02732 0.03150 0.03505 0.03842 0.04310 0.04660 0.04880 0.05202 0.05536 0.05952 0.06447 0.06830 0.07047 0.07407 0.07731 0.07896 0.07981 0.08658 0.09051 0.09225 0.09639 0.10042 0.10190 0.10630 0.10788 0.11252 0.11398 0.11676 0.12024 0.12482 0.12800 0.13029 0.13190 0.13580 0.13900 0.14154 0.14427 0.14504 0.14931 0.15283 0.15801 0.16010 0.16148 0.16546 0.16955 0.17253 0.17680 0.18125 0.18265 0.18559 0.19018 0.19235 0.19438 0.19818 0.19917 0.19989 0.20460 0.20609 0.20778 0.21026 0.21179 0.21352 0.21724 0.21826 0.21996 0.22364 0.22599 0.22728 0.22977 0.23485 0.23639 0.23915 0.23923 0.24190 0.24926 0.25215 0.25366 0.25557 0.25754 0.25811 0.26317 0.26434 0.26949 0.27415 0.27673 0.27749 0.27966 0.27992 0.28329 0.28785 0.29000 0.29366 0.29577 0.29654 0.30387 0.30759 0.31122 0.31506 0.32069 0.32168 0.32459 0.32720 0.32938 0.33397 0.33762 0.34304 0.34468 0.35000 0.35478 0.35709 0.36067 0.36240 0.36829 0.37228 0.37764 0.37945 0.38601 0.38888 0.38930 0.39956 0.40195 0.41617 0.42261 0.42749 0.43064 0.43811 0.44119 0.44473 0.44784 0.45138 0.45516 0.46143 0.47087 0.48659 0.49572 0.49990 0.50220 0.51112 0.52086 0.52659 0.53389 0.54338 0.54864 0.55189 0.55287 0.55676 0.56225 0.56622 0.57142 0.57239 0.57777 0.58658 0.59464 0.59741 0.60209 0.61427 0.62232 0.62484 0.62604 0.63221 0.63611 0.63955 0.64542 0.65067 0.65219 0.66006 0.66453 0.66884 0.67807 0.68354 0.68896 0.69112 0.69330 0.70202 0.70607 0.70932 0.71616 0.71855 0.72120 0.72765 0.72839 0.73721 0.74127 0.74187 0.74340 0.74595 0.75021 0.75887 0.76416 0.76898 0.77444 0.77946 0.78436 0.79418 0.79640 0.80259 0.80739 0.81715 0.82133 0.82914 0.83583 0.83731 0.84497 0.85383 0.86231 0.86468 0.87081 0.88230 0.88768 0.88880 0.89077 0.89421 0.90965 0.92223 0.92720 0.93576 0.94098 0.95582 0.95978 0.96404 0.98200 0.98899 0.99471 1.00558 1.01488 1.02004 1.03362 1.04235 1.04762 1.05179 1.06116 1.06938 1.07993 1.08162 1.08685 1.09732 1.10346 1.12115 1.12574 1.13066 1.13410 1.14048 1.15042 1.15433 1.16930 1.17834 1.19505 1.21191 1.22360 1.22704 1.23900 1.25123 1.25913 1.28035 1.29269 1.31739 1.31921 1.33286 1.33366 1.34418 1.36103 1.37160 1.39772 1.41289 1.42641 1.43692 1.44163 1.44688 1.45410 1.47038 1.47518 1.47838 1.48501 1.48727 1.49681 1.50028 1.50602 1.50902 1.51581 1.52656 1.53399 1.53694 1.54656 1.55423 1.56056 1.56467 1.56728 1.57084 1.57757 1.58234 1.58320 1.58765 1.59236 1.60009 1.61414 1.61598 1.62176 1.62905 1.63346 1.63901 1.64493 1.64553 1.65120 1.65748 1.67114 1.67286 1.68401 1.69107 1.70079 1.71149 1.71505 1.73137 1.73812 1.74311 1.74807 1.75185 1.75916 1.76919 1.77701 1.78467 1.78806 1.79011 1.80015 1.81082 1.82087 1.82796 1.83063 1.84443 1.85449 1.85827 1.87769 1.88565 1.88953 1.90283 1.91388 1.91786 1.92734 1.93548 1.94158 1.96983 1.97242 1.98581 1.98767 1.99013 1.99340 2.00240 2.00574 2.01532 2.01924 2.03785 2.04781 2.05639 2.06238 2.06799 2.07631 2.08537 2.09840 2.11852 2.12545 2.13542 2.13869 2.15036 2.15887 2.17115 2.17735 2.18832 2.19155 2.19870 2.21126 2.21766 2.23410 2.24465 2.25532 2.29158 2.30153 2.31050 2.33480 2.34492 2.35807 2.36964 2.39387 2.40538 2.41206 2.41975 2.42498 2.44116 2.45477 2.46544 2.47449 2.48029 2.48163 2.48522 2.49504 2.51494 2.52150 2.52413 2.52633 2.54270 2.54918 2.55728 2.55741 2.56893 2.57195 2.57392 2.57810 2.58528 2.59286 2.60771 2.61573 2.62737 2.63738 2.64078 2.64864 2.66242 2.67510 2.67977 2.68644 2.68781 2.69754 2.70782 2.71638 2.71893 2.73092 2.74040 2.75222 2.75913 2.76759 2.77172 2.78314 2.79502 2.79635 2.81519 2.82125 2.82244 2.84526 2.85148 2.85832 2.86595 2.87134 2.87775 2.88773 2.90351 2.90949 2.91894 2.93003 2.94707 2.94850 2.96512 2.96978 2.98123 2.99590 3.00079 3.01686 3.02610 3.03238 3.05010 3.05972 3.06625 3.08801 3.10872 3.12987 3.15375 3.17003 3.19667 3.20805 3.21984 3.23342 3.25303 3.28659 3.33977 3.34524 3.36897 3.37704 3.38851 3.42703 3.44060 3.44778 3.48724 3.54122 3.54842 3.56539 3.59517 3.62922 3.71005 3.73709 3.74244 3.76252 3.77096 3.79817 3.80066 3.80664 3.81596 3.81868 3.83947 3.84403 3.85364 3.86207 3.87053 3.89119 3.93064 3.94089 3.96642 3.97858 4.00064 4.02223 4.04668 4.06071 4.07521 4.09566 4.12166 4.14868 4.19193 4.24385 4.27278 4.31732 4.38034 4.40140 4.42888 4.58909 4.84048 4.85650 4.90389 5.03313 5.10266 5.13374 5.32261 5.42845 5.81245 6.33536 6.48561 6.79519 23.61462 23.69966 23.85409 23.86437 23.89711 23.91515 23.94050 23.95157 23.96474 23.97967 23.98472 23.99000 23.99925 24.01687 24.07228 24.07817 24.10079 24.19361 35.52780 35.58048 35.65931 50.05285 66.80041 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.151631 -0.455897 0.085913 0.155359 -0.217665 0.266243 -0.532937 0.321017 0.770896 -0.666429 -0.626089 -0.669316 -0.184605 -0.395541 -0.098854 -0.562135 -0.080290 -0.283138 1.310389 -0.478947 -0.576548 -0.723530 -0.271605 0.163963 0.152223 0.145119 0.132681 0.155337 0.167211 0.161651 0.146272 0.149210 0.148110 0.180110 0.150076 0.156777 0.158707 0.162237 0.276378 0.162129 0.163467 0.169214 0.180902 0.185838 0.190076 0.204992 0.202662 -0.00000 1.2301 5.0922 -5.5049 7.5992 -126.0753 -139.9904 -140.7951 2.7824 -11.5358 2.3065 9.5450 -4.3701 -5.1748 2.7824 -11.5358 2.3065 5.2790 2.6074 -27.9447 -0.3631 19.8542 -58.4876 47.5858 12.4904 -19.0905 -8.3168 -6010.5531 -2896.5204 -1263.1610 172.7706 -384.7829 63.3381 3.0391 -66.5075 -28.4507 -1471.9191 -1215.2376 -748.0997 -55.7038 -22.1761 -34.6661 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS APULGAR 2022-09-11T00:00:00.000 0 Wavefunction penfluten CONF46 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1040.051489 RMSD=2.157e-09 Dipole=-0.2047411,2.5286193,1.582024 Quadrupole=6.8406481,-2.3565561,-4.484092,-5.7660524,-6.9599601,-0.8490048 PG=C01 [X(C18H24F1N3O1)] 0 -1.8052917772 0.9734186204 1.8865119094 0 -0.4326845114 -2.2134652505 -0.81933926 0 0.290322199 -0.8536810269 0.8683039849 0 -3.6066446424 0.8187939719 0.4443096465 0 -4.0035061532 0.115455004 -0.6614451509 0 2.3429368208 1.1200724018 0.4021024517 0 1.8601345179 1.2707300614 -1.0632708831 0 1.192477395 2.6107403148 -1.4220214564 0 2.6780942092 -0.3416504129 0.670315456 0 3.4904534482 2.0857976711 0.7211938635 0 0.9262924781 2.6664363958 -2.9318814387 0 -0.1128969513 2.8302295794 -0.645740262 0 1.6494443001 -1.2870911016 0.8593430653 0 3.9953604703 -0.8147218336 0.6839158762 0 1.9351155973 -2.63942661 1.050099226 0 4.2868893468 -2.1674012732 0.8599219314 0 3.2540630617 -3.0849098457 1.041803304 0 -0.6480438739 -1.2837470008 -0.0290157019 0 -1.9338346273 -0.5780526063 -0.0163613443 0 -3.0099155516 -0.7229842389 -0.9430537106 0 -2.3933250045 0.4224812395 0.8277968732 0 -3.1079115617 -1.6454747988 -2.1100107907 0 -4.4567239117 1.8401520348 1.0387010531 0 1.514798011 1.3954251338 1.0620427421 0 1.1509645586 0.4693111395 -1.2978996711 0 2.7290697514 1.1141564168 -1.7141394185 0 1.8825374567 3.4253143768 -1.1733264208 0 3.8785550835 1.9212118035 1.7300814609 0 4.3185867288 1.9778849631 0.0147389438 0 3.1404074134 3.118545051 0.663640644 0 1.8517869407 2.5507154525 -3.5046298195 0 0.2428228097 1.8641002722 -3.2328739063 0 0.4691259272 3.61900601 -3.2175940735 0 -0.8291204963 2.032580718 -0.8703330807 0 -0.5744322251 3.7825603853 -0.924751085 0 0.0445194523 2.845256309 0.4358755683 0 4.8126477299 -0.1184665195 0.5441457999 0 1.1192711256 -3.3337814981 1.2077576285 0 0.11132491 0.0246513548 1.3352103031 0 5.3188912913 -2.5000495681 0.8573092641 0 3.4699398552 -4.1371813399 1.1868001292 0 -4.049522726 -1.4784864255 -2.6357565302 0 -2.2796739205 -1.4837454404 -2.8037864214 0 -3.0619164702 -2.6885135127 -1.7881815441 0 -3.9347885147 2.2784119439 1.8868239961 0 -4.664893382 2.6134263775 0.2992883611 0 -5.3893535205 1.388280144 1.3765919521 Gaussian 16 11-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24FN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.21050319999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8053,.9734,1.8865;-.4327,-2.2135,-.8193;.2903,-.8537,.8683;-3.6066,.8188,.4443;-4.0035,.1155,-.6614;2.3429,1.1201,.4021;1.8601,1.2707,-1.0633;1.1925,2.6107,-1.422;2.6781,-.3417,.6703;3.4905,2.0858,.7212;.9263,2.6664,-2.9319;-.1129,2.8302,-.6457;1.6494,-1.2871,.8593;3.9954,-.8147,.6839;1.9351,-2.6394,1.0501;4.2869,-2.1674,.8599;3.2541,-3.0849,1.0418;-.648,-1.2837,-.029;-1.9338,-.5781,-.0164;-3.0099,-.723,-.9431;-2.3933,.4225,.8278;-3.1079,-1.6455,-2.11;-4.4567,1.8402,1.0387;1.5148,1.3954,1.062;1.151,.4693,-1.2979;2.7291,1.1142,-1.7141;1.8825,3.4253,-1.1733;3.8786,1.9212,1.7301;4.3186,1.9779,.0147;3.1404,3.1185,.6636;1.8518,2.5507,-3.5046;.2428,1.8641,-3.2329;.4691,3.619,-3.2176;-.8291,2.0326,-.8703;-.5744,3.7826,-.9248;.0445,2.8453,.4359;4.8126,-.1185,.5441;1.1193,-3.3338,1.2078;.1113,.0247,1.3352;5.3189,-2.5,.8573;3.4699,-4.1372,1.1868;-4.0495,-1.4785,-2.6358;-2.2797,-1.4837,-2.8038;-3.0619,-2.6885,-1.7882;-3.9348,2.2784,1.8868;-4.6649,2.6134,.2993;-5.3894,1.3883,1.3766; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum penfluten CONF46 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 673 A 650 A 650 1020 673 85 85 2020.9989829645 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0529158560 PCM SMD-Coulomb. 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8054,.0473,-2.1556;.1739,-2.0974,1.323;-.4649,-1.0539,-.6065;3.6861,-.1122,-.8192;4.062,-.6022,.4029;-2.0865,1.3317,-.5319;-1.4422,1.7229,.8228;-.5194,2.955,.8032;-2.6957,-.0595,-.4126;-3.0743,2.3994,-1.0171;-.0995,3.3077,2.236;.7209,2.7322,-.0725;-1.8711,-1.203,-.4176;-4.0699,-.2597,-.2379;-2.4051,-2.4815,-.253;-4.6083,-1.534,-.0587;-3.774,-2.65,-.0639;.4684,-1.4363,.3172;1.8497,-1.0143,.0615;2.9705,-1.1445,.9359;2.3905,-.3452,-1.027;3.0216,-1.7716,2.2874;4.6379,.5595,-1.6922;-1.2925,1.2812,-1.283;-.8636,.8767,1.2093;-2.2563,1.8924,1.538;-1.0784,3.8068,.3987;-3.5831,2.0828,-1.9317;-3.8345,2.6204,-.2623;-2.546,3.3298,-1.2351;-.9697,3.5089,2.8686;.4604,2.481,2.6883;.5425,4.1941,2.2527;1.3061,1.8859,.303;1.3664,3.6159,-.0625;.4623,2.5255,-1.1143;-4.7357,.594,-.2305;-1.7422,-3.3374,-.2782;-.1829,-.3596,-1.2847;-5.6771,-1.6516,.0816;-4.183,-3.6453,.0671;4.0252,-1.6717,2.7041;2.3069,-1.2965,2.9634;2.7632,-2.8319,2.2359;4.1188,.8808,-2.5928;5.0495,1.4284,-1.1788;5.4396,-.1296,-1.9579; 0.3590525 0.1843093 0.1527037 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 650 RedAO= T EigKep= 1.30D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 8.47D-07 NBFU= 647 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 672 672 673 673 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1040.05148896942 -1040.05148897 1 1.035560604923e+03 -6.465297815363e+03 2.368727634637e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323701932 LenY= 11323248330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7781 259.49 0.3980 0.000 85 86 0.69371 -1039.87589772 2 Singlet-A 4.9881 248.56 0.0264 0.000 81 86 0.11398 84 86 0.51976 84 88 -0.14021 85 87 -0.42455 3 Singlet-A 5.2681 235.35 0.0127 0.000 81 86 0.56198 81 88 0.11487 84 86 0.16327 84 88 0.18330 85 87 0.29191 4 Singlet-A 5.4911 225.79 0.0128 0.000 82 90 -0.10577 83 86 0.67028 85 88 -0.10100 5 Singlet-A 5.5222 224.52 0.0913 0.000 81 86 -0.33174 84 86 0.37564 84 88 0.17449 85 87 0.29690 85 88 -0.29631 6 Singlet-A 5.6292 220.25 0.0617 0.000 80 86 0.10893 81 86 -0.12984 82 86 0.39738 84 86 0.19527 84 87 -0.10623 84 88 0.15671 85 87 0.14006 85 88 0.44757 7 Singlet-A 5.6924 217.80 0.1568 0.000 82 86 0.53707 84 87 0.24017 85 88 -0.31995 85 89 0.11596 8 Singlet-A 5.8454 212.11 0.0235 0.000 84 87 -0.11199 85 89 0.64221 85 90 0.10233 85 91 -0.10518 85 93 -0.12472 9 Singlet-A 6.0006 206.62 0.0474 0.000 83 86 -0.11471 84 87 -0.11110 85 88 -0.10461 85 89 -0.11797 85 90 0.65517 10 Singlet-A 6.0953 203.41 0.1648 0.000 80 86 0.12557 80 87 0.17826 82 87 0.24529 84 88 0.48910 85 87 -0.26495 85 91 -0.18488 PT20853.300S 2022-09-11T09:00:09.000 -24.73596 -19.10399 -14.40975 -14.35022 -14.34283 -10.31254 -10.29700 -10.22039 -10.21844 -10.21051 -10.19194 -10.18615 -10.17596 -10.17594 -10.17401 -10.17336 -10.17251 -10.16538 -10.16369 -10.15607 -10.15086 -10.14711 -10.14604 -1.28016 -1.07125 -1.05304 -0.94607 -0.86982 -0.85887 -0.81586 -0.81352 -0.77886 -0.75382 -0.74686 -0.72967 -0.70309 -0.67621 -0.67385 -0.64834 -0.63269 -0.62784 -0.60741 -0.58692 -0.57640 -0.56232 -0.54687 -0.53830 -0.52699 -0.50629 -0.49727 -0.47845 -0.47346 -0.47062 -0.46268 -0.46051 -0.44546 -0.43957 -0.43240 -0.42785 -0.42419 -0.42240 -0.41646 -0.41219 -0.40690 -0.39880 -0.38646 -0.38506 -0.38107 -0.37696 -0.37247 -0.37126 -0.35814 -0.34819 -0.34517 -0.33386 -0.31554 -0.31507 -0.31476 -0.31016 -0.29661 -0.28455 -0.26681 -0.26419 -0.25323 -0.23748 -0.03711 -0.01454 -0.00837 0.00024 0.00280 0.01264 0.01561 0.01771 0.02732 0.03150 0.03505 0.03842 0.04310 0.04660 0.04880 0.05202 0.05536 0.05952 0.06447 0.06830 0.07047 0.07407 0.07731 0.07896 0.07981 0.08658 0.09051 0.09225 0.09639 0.10042 0.10190 0.10630 0.10788 0.11252 0.11398 0.11676 0.12024 0.12482 0.12800 0.13029 0.13190 0.13580 0.13900 0.14154 0.14427 0.14504 0.14931 0.15283 0.15801 0.16010 0.16148 0.16546 0.16955 0.17253 0.17680 0.18125 0.18265 0.18559 0.19018 0.19235 0.19438 0.19818 0.19917 0.19989 0.20460 0.20609 0.20778 0.21026 0.21179 0.21352 0.21724 0.21826 0.21996 0.22364 0.22599 0.22728 0.22977 0.23485 0.23639 0.23915 0.23923 0.24190 0.24926 0.25215 0.25366 0.25557 0.25754 0.25811 0.26317 0.26434 0.26949 0.27415 0.27673 0.27749 0.27966 0.27992 0.28329 0.28785 0.29000 0.29366 0.29577 0.29654 0.30387 0.30759 0.31122 0.31506 0.32069 0.32168 0.32459 0.32720 0.32938 0.33397 0.33762 0.34304 0.34468 0.35000 0.35478 0.35709 0.36067 0.36240 0.36829 0.37228 0.37764 0.37945 0.38601 0.38888 0.38930 0.39956 0.40195 0.41617 0.42261 0.42749 0.43064 0.43811 0.44119 0.44473 0.44784 0.45138 0.45516 0.46143 0.47087 0.48659 0.49572 0.49990 0.50220 0.51112 0.52086 0.52659 0.53389 0.54338 0.54864 0.55189 0.55287 0.55676 0.56225 0.56622 0.57142 0.57239 0.57777 0.58658 0.59464 0.59741 0.60209 0.61427 0.62232 0.62484 0.62604 0.63221 0.63611 0.63955 0.64542 0.65067 0.65219 0.66006 0.66453 0.66884 0.67807 0.68354 0.68896 0.69112 0.69330 0.70202 0.70607 0.70932 0.71616 0.71855 0.72120 0.72765 0.72839 0.73721 0.74127 0.74187 0.74340 0.74595 0.75021 0.75887 0.76416 0.76898 0.77444 0.77946 0.78436 0.79418 0.79640 0.80259 0.80739 0.81715 0.82133 0.82914 0.83583 0.83731 0.84497 0.85383 0.86231 0.86468 0.87081 0.88230 0.88768 0.88880 0.89077 0.89421 0.90965 0.92223 0.92720 0.93576 0.94098 0.95582 0.95978 0.96404 0.98200 0.98899 0.99471 1.00558 1.01488 1.02004 1.03362 1.04235 1.04762 1.05179 1.06116 1.06938 1.07993 1.08162 1.08685 1.09732 1.10346 1.12115 1.12574 1.13066 1.13410 1.14048 1.15042 1.15433 1.16930 1.17834 1.19505 1.21191 1.22360 1.22704 1.23900 1.25123 1.25913 1.28035 1.29269 1.31739 1.31921 1.33286 1.33366 1.34418 1.36103 1.37160 1.39772 1.41289 1.42641 1.43692 1.44163 1.44688 1.45410 1.47038 1.47518 1.47838 1.48501 1.48727 1.49681 1.50028 1.50602 1.50902 1.51581 1.52656 1.53399 1.53694 1.54656 1.55423 1.56056 1.56467 1.56728 1.57084 1.57757 1.58234 1.58320 1.58765 1.59236 1.60009 1.61414 1.61598 1.62176 1.62905 1.63346 1.63901 1.64493 1.64553 1.65120 1.65748 1.67114 1.67286 1.68401 1.69107 1.70079 1.71149 1.71505 1.73137 1.73812 1.74311 1.74807 1.75185 1.75916 1.76919 1.77701 1.78467 1.78806 1.79011 1.80015 1.81082 1.82087 1.82796 1.83063 1.84443 1.85449 1.85827 1.87769 1.88565 1.88953 1.90283 1.91388 1.91786 1.92734 1.93548 1.94158 1.96983 1.97242 1.98581 1.98767 1.99013 1.99340 2.00240 2.00574 2.01532 2.01924 2.03785 2.04781 2.05639 2.06238 2.06799 2.07631 2.08537 2.09840 2.11852 2.12545 2.13542 2.13869 2.15036 2.15887 2.17115 2.17735 2.18832 2.19155 2.19870 2.21126 2.21766 2.23410 2.24465 2.25532 2.29158 2.30153 2.31050 2.33480 2.34492 2.35807 2.36964 2.39387 2.40538 2.41206 2.41975 2.42498 2.44116 2.45477 2.46544 2.47449 2.48029 2.48163 2.48522 2.49504 2.51494 2.52150 2.52413 2.52633 2.54270 2.54918 2.55728 2.55741 2.56893 2.57195 2.57392 2.57810 2.58528 2.59286 2.60771 2.61573 2.62737 2.63738 2.64078 2.64864 2.66242 2.67510 2.67977 2.68644 2.68781 2.69754 2.70782 2.71638 2.71893 2.73092 2.74040 2.75222 2.75913 2.76759 2.77172 2.78314 2.79502 2.79635 2.81519 2.82125 2.82244 2.84526 2.85148 2.85832 2.86595 2.87134 2.87775 2.88773 2.90351 2.90949 2.91894 2.93003 2.94707 2.94850 2.96512 2.96978 2.98123 2.99590 3.00079 3.01686 3.02610 3.03238 3.05010 3.05972 3.06625 3.08801 3.10872 3.12987 3.15375 3.17003 3.19667 3.20805 3.21984 3.23342 3.25303 3.28659 3.33977 3.34524 3.36897 3.37704 3.38851 3.42703 3.44060 3.44778 3.48724 3.54122 3.54842 3.56539 3.59517 3.62922 3.71005 3.73709 3.74244 3.76252 3.77096 3.79817 3.80066 3.80664 3.81596 3.81868 3.83947 3.84403 3.85364 3.86207 3.87053 3.89119 3.93064 3.94089 3.96642 3.97858 4.00064 4.02223 4.04668 4.06071 4.07521 4.09566 4.12166 4.14868 4.19193 4.24385 4.27278 4.31732 4.38034 4.40140 4.42888 4.58909 4.84048 4.85650 4.90389 5.03313 5.10266 5.13374 5.32261 5.42845 5.81245 6.33536 6.48561 6.79519 23.61462 23.69966 23.85409 23.86437 23.89711 23.91515 23.94050 23.95157 23.96474 23.97967 23.98472 23.99000 23.99925 24.01687 24.07228 24.07817 24.10079 24.19361 35.52780 35.58048 35.65931 50.05285 66.80041 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.151631 -0.455897 0.085913 0.155359 -0.217665 0.266243 -0.532937 0.321017 0.770896 -0.666429 -0.626089 -0.669316 -0.184605 -0.395541 -0.098854 -0.562135 -0.080290 -0.283138 1.310389 -0.478947 -0.576548 -0.723530 -0.271605 0.163963 0.152223 0.145119 0.132681 0.155337 0.167211 0.161651 0.146272 0.149210 0.148110 0.180110 0.150076 0.156777 0.158707 0.162237 0.276378 0.162129 0.163467 0.169214 0.180902 0.185838 0.190076 0.204992 0.202662 0.00000 1.2301 5.0922 -5.5049 7.5992 -126.0753 -139.9904 -140.7951 2.7824 -11.5358 2.3065 9.5450 -4.3701 -5.1748 2.7824 -11.5358 2.3065 5.2790 2.6074 -27.9447 -0.3631 19.8542 -58.4876 47.5858 12.4904 -19.0905 -8.3168 -6010.5531 -2896.5204 -1263.1610 172.7706 -384.7829 63.3381 3.0391 -66.5075 -28.4507 -1471.9191 -1215.2376 -748.0997 -55.7038 -22.1761 -34.6661 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS APULGAR 2022-09-11T00:00:00.000 0 Electronic spectrum penfluten CONF46 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1040.051489 RMSD=3.121e-09 PG=C01 [X(C18H24F1N3O1)] 0 -1.8052917772 0.9734186204 1.8865119094 0 -0.4326845114 -2.2134652505 -0.81933926 0 0.290322199 -0.8536810269 0.8683039849 0 -3.6066446424 0.8187939719 0.4443096465 0 -4.0035061532 0.115455004 -0.6614451509 0 2.3429368208 1.1200724018 0.4021024517 0 1.8601345179 1.2707300614 -1.0632708831 0 1.192477395 2.6107403148 -1.4220214564 0 2.6780942092 -0.3416504129 0.670315456 0 3.4904534482 2.0857976711 0.7211938635 0 0.9262924781 2.6664363958 -2.9318814387 0 -0.1128969513 2.8302295794 -0.645740262 0 1.6494443001 -1.2870911016 0.8593430653 0 3.9953604703 -0.8147218336 0.6839158762 0 1.9351155973 -2.63942661 1.050099226 0 4.2868893468 -2.1674012732 0.8599219314 0 3.2540630617 -3.0849098457 1.041803304 0 -0.6480438739 -1.2837470008 -0.0290157019 0 -1.9338346273 -0.5780526063 -0.0163613443 0 -3.0099155516 -0.7229842389 -0.9430537106 0 -2.3933250045 0.4224812395 0.8277968732 0 -3.1079115617 -1.6454747988 -2.1100107907 0 -4.4567239117 1.8401520348 1.0387010531 0 1.514798011 1.3954251338 1.0620427421 0 1.1509645586 0.4693111395 -1.2978996711 0 2.7290697514 1.1141564168 -1.7141394185 0 1.8825374567 3.4253143768 -1.1733264208 0 3.8785550835 1.9212118035 1.7300814609 0 4.3185867288 1.9778849631 0.0147389438 0 3.1404074134 3.118545051 0.663640644 0 1.8517869407 2.5507154525 -3.5046298195 0 0.2428228097 1.8641002722 -3.2328739063 0 0.4691259272 3.61900601 -3.2175940735 0 -0.8291204963 2.032580718 -0.8703330807 0 -0.5744322251 3.7825603853 -0.924751085 0 0.0445194523 2.845256309 0.4358755683 0 4.8126477299 -0.1184665195 0.5441457999 0 1.1192711256 -3.3337814981 1.2077576285 0 0.11132491 0.0246513548 1.3352103031 0 5.3188912913 -2.5000495681 0.8573092641 0 3.4699398552 -4.1371813399 1.1868001292 0 -4.049522726 -1.4784864255 -2.6357565302 0 -2.2796739205 -1.4837454404 -2.8037864214 0 -3.0619164702 -2.6885135127 -1.7881815441 0 -3.9347885147 2.2784119439 1.8868239961 0 -4.664893382 2.6134263775 0.2992883611 0 -5.3893535205 1.388280144 1.3765919521 Gaussian 16 11-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24FN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.21050319999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8053,.9734,1.8865;-.4327,-2.2135,-.8193;.2903,-.8537,.8683;-3.6066,.8188,.4443;-4.0035,.1155,-.6614;2.3429,1.1201,.4021;1.8601,1.2707,-1.0633;1.1925,2.6107,-1.422;2.6781,-.3417,.6703;3.4905,2.0858,.7212;.9263,2.6664,-2.9319;-.1129,2.8302,-.6457;1.6494,-1.2871,.8593;3.9954,-.8147,.6839;1.9351,-2.6394,1.0501;4.2869,-2.1674,.8599;3.2541,-3.0849,1.0418;-.648,-1.2837,-.029;-1.9338,-.5781,-.0164;-3.0099,-.723,-.9431;-2.3933,.4225,.8278;-3.1079,-1.6455,-2.11;-4.4567,1.8402,1.0387;1.5148,1.3954,1.062;1.151,.4693,-1.2979;2.7291,1.1142,-1.7141;1.8825,3.4253,-1.1733;3.8786,1.9212,1.7301;4.3186,1.9779,.0147;3.1404,3.1185,.6636;1.8518,2.5507,-3.5046;.2428,1.8641,-3.2329;.4691,3.619,-3.2176;-.8291,2.0326,-.8703;-.5744,3.7826,-.9248;.0445,2.8453,.4359;4.8126,-.1185,.5441;1.1193,-3.3338,1.2078;.1113,.0247,1.3352;5.3189,-2.5,.8573;3.4699,-4.1372,1.1868;-4.0495,-1.4785,-2.6358;-2.2797,-1.4837,-2.8038;-3.0619,-2.6885,-1.7882;-3.9348,2.2784,1.8868;-4.6649,2.6134,.2993;-5.3894,1.3883,1.3766; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point penfluten CONF46 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1251 A 1113 A 1113 1598 1251 85 85 2020.9989829645 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0529158560 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.400217 0.000000 2.960851 2.284708 0.000000 2.312732 4.567869 4.261842 0.000000 3.472799 4.266095 4.660077 1.369262 0.000000 4.408263 4.506492 2.885528 5.957354 6.512889 0.000000 4.714336 4.178054 3.272371 5.688824 5.989859 1.550198 0.000000 4.755401 5.126142 4.249905 5.452140 5.814049 2.621655 1.539511 0.000000 4.827970 3.924246 2.450067 6.394971 6.828346 1.523451 2.504825 3.911719 0.000000 5.535365 6.020624 4.347760 7.214622 7.871046 1.533375 2.550802 3.185848 2.560277 0.000000 5.791785 5.488451 5.218917 5.946425 5.997108 3.938727 2.512322 1.534156 5.009313 4.500780 0.000000 3.567106 5.056803 4.003263 4.176165 4.744164 3.170762 2.549358 1.534533 4.425207 3.925152 2.516582 0.000000 4.254431 2.830442 1.426582 5.677453 6.019616 2.546456 3.206756 4.539442 1.409862 3.845098 5.525098 4.724770 0.000000 6.187992 4.880967 3.709828 7.779220 8.164379 2.559951 3.458462 4.901522 1.399704 2.944373 5.883165 5.650791 2.399423 0.000000 5.267151 3.046756 2.434601 6.560288 6.766534 3.836672 4.445366 5.850397 2.444592 4.985479 6.710147 6.081724 1.395280 2.776373 0.000000 6.930607 5.009632 4.206956 8.449732 8.732505 3.846561 4.626938 6.132967 2.440807 4.329348 7.002669 6.826526 2.780479 1.394887 2.406203 0.000000 6.540691 4.220826 3.713791 7.916136 8.112688 4.349856 5.034478 6.539189 2.827581 5.186028 7.367949 7.012353 2.416660 2.414821 1.392173 1.393425 0.000000 3.178563 1.239099 1.367724 3.660332 3.690103 3.861370 3.726392 4.527142 3.527011 5.389231 5.148700 4.194226 2.463259 4.721171 3.110477 5.091623 4.429140 0.000000 2.458559 2.360678 2.409456 2.227485 2.276099 4.620553 4.348358 4.681678 4.668758 6.087938 5.216061 3.915140 3.756259 5.975095 4.511693 6.480070 5.858185 1.466773 0.000000 3.512171 2.979758 3.766918 2.158227 1.330228 5.818877 5.263719 5.385465 5.924680 7.274185 5.562135 4.594175 5.027572 7.192311 5.665575 7.653785 6.982534 2.593908 1.427485 0.000000 1.330486 3.674967 2.971901 1.332768 2.214676 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4.893205 7.131597 7.861927 2.167546 2.834738 2.898669 3.490950 1.091976 4.246703 3.518749 4.655201 4.025164 5.895449 5.412409 6.216010 5.849129 6.314679 7.427334 6.157751 8.332498 7.713064 2.402181 3.850190 3.136975 2.247397 1.765153 1.763600 0.000000 6.702723 5.926805 5.757659 6.956159 6.949723 4.189335 2.756568 2.185303 5.145749 4.556200 1.094519 3.480138 5.814977 5.784893 6.905800 6.873111 7.375412 5.747360 6.023964 6.396478 6.428085 6.644666 7.806668 4.722579 3.113367 2.457475 2.490149 5.648563 4.335804 4.399710 0.000000 5.585356 4.786230 4.920188 5.425195 5.263204 4.263462 2.770372 2.176810 5.102036 5.121612 1.096116 2.784457 5.353021 6.049700 6.441232 7.025557 7.199523 4.579006 4.587799 4.745165 5.051395 4.980498 6.350800 4.503764 2.552309 3.008387 3.060684 6.152458 5.212656 5.015222 1.770327 0.000000 6.182557 6.370448 6.060649 6.153262 6.230024 4.781008 3.477127 2.182640 5.973456 5.195498 1.094542 2.752336 6.487246 6.878521 7.715589 8.042634 8.416699 5.954166 5.799777 6.010835 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3.116262 4.345176 3.802856 3.758566 1.769144 1.764354 0.000000 6.840415 5.810475 4.593152 8.471889 8.901277 2.766519 3.637443 4.941661 2.149895 2.576495 5.911193 5.862732 3.386870 1.082712 3.858940 2.138754 3.387718 5.612980 6.785309 7.985593 7.231813 8.491853 9.486940 3.665501 4.140838 3.310666 4.908527 2.537570 2.217895 3.645396 5.681885 6.251380 6.854602 6.201395 6.811483 5.615196 0.000000 5.250309 2.787974 2.636908 6.337272 6.452441 4.688630 5.187290 6.500649 3.416376 5.935578 7.292220 6.553528 2.142759 3.859010 1.082861 3.393411 2.155647 2.975845 4.291149 5.337830 5.156764 5.632676 7.608541 4.747954 4.554430 5.559954 7.206769 5.958307 6.314485 6.783331 7.574330 6.892412 8.267266 6.075569 7.619616 6.319130 4.941625 0.000000 2.208509 3.153918 1.010697 3.904826 4.574572 2.655321 3.219279 3.931803 2.676671 4.005478 5.084415 3.441760 2.076759 4.026719 3.241113 4.739866 4.430831 2.037071 2.524416 3.935935 2.586312 5.002235 4.924534 1.980752 2.865631 4.163910 4.581971 4.236141 4.822843 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4.284025 1.091295 4.967979 7.272878 5.712166 7.315770 7.834239 9.668139 9.433816 9.149525 7.198254 5.472994 6.836750 5.080876 6.533177 6.700064 9.513122 6.703070 5.944801 10.050487 8.844372 0.000000 5.316163 2.807471 4.526158 4.196745 3.180985 6.198881 5.268258 5.543458 6.160619 7.646012 5.245821 5.287955 5.375422 7.210251 5.826876 7.550490 6.926365 3.225146 2.951207 2.138770 4.103049 1.092455 5.527436 6.134515 4.225092 5.746646 6.639373 8.370990 7.966430 7.910841 5.816960 4.213689 5.810784 4.266954 5.845733 5.885367 7.960758 5.573863 5.012328 8.495569 7.484889 1.777815 0.000000 5.337811 2.842039 4.654141 4.193084 3.165180 6.965279 6.358277 6.805588 6.670809 8.486729 6.774168 6.360693 5.583036 7.708925 5.747049 7.828726 6.932355 3.300729 2.977576 2.140152 4.119302 1.092529 5.517750 6.763775 5.287778 6.928297 7.886987 9.044218 8.916144 8.843200 7.385133 5.808161 7.368601 5.302505 6.986264 6.724506 8.605443 5.184048 5.214048 8.790454 7.322179 1.777052 1.759211 0.000000 2.497552 6.305951 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5.154129 1.090026 6.911317 7.125529 8.691177 7.970696 9.289946 9.820712 8.732636 8.809750 7.293490 7.772031 5.124404 5.849122 5.703920 10.346211 8.042920 5.667333 11.404178 10.442884 5.110033 5.949303 5.661537 1.780009 1.785051 0.000000 C18H24FN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.21050319999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8054,.0473,-2.1556;.1739,-2.0974,1.323;-.4649,-1.0539,-.6065;3.6861,-.1122,-.8192;4.062,-.6022,.4029;-2.0865,1.3317,-.5319;-1.4422,1.7229,.8228;-.5194,2.955,.8032;-2.6957,-.0595,-.4126;-3.0743,2.3994,-1.0171;-.0995,3.3077,2.236;.7209,2.7322,-.0725;-1.8711,-1.203,-.4176;-4.0699,-.2597,-.2379;-2.4051,-2.4815,-.253;-4.6083,-1.534,-.0587;-3.774,-2.65,-.0639;.4684,-1.4363,.3172;1.8497,-1.0143,.0615;2.9705,-1.1445,.9359;2.3905,-.3452,-1.027;3.0216,-1.7716,2.2874;4.6379,.5595,-1.6922;-1.2925,1.2812,-1.283;-.8636,.8767,1.2093;-2.2563,1.8924,1.538;-1.0784,3.8068,.3987;-3.5831,2.0828,-1.9317;-3.8345,2.6204,-.2623;-2.546,3.3298,-1.2351;-.9697,3.5089,2.8686;.4604,2.481,2.6883;.5425,4.1941,2.2527;1.3061,1.8859,.303;1.3664,3.6159,-.0625;.4623,2.5255,-1.1143;-4.7357,.594,-.2305;-1.7422,-3.3374,-.2782;-.1829,-.3596,-1.2847;-5.6771,-1.6516,.0816;-4.183,-3.6453,.0671;4.0252,-1.6717,2.7041;2.3069,-1.2965,2.9634;2.7632,-2.8319,2.2359;4.1188,.8808,-2.5928;5.0495,1.4284,-1.1788;5.4396,-.1296,-1.9579; 0.3590525 0.1843093 0.1527037 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1113 RedAO= T EigKep= 1.15D-06 NBF= 1113 NBsUse= 1108 1.00D-06 EigRej= 8.80D-07 NBFU= 1108 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1245 1244 1244 1245 1245 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1040.05788909641 -1040.11986806865 -0.061978972243 -1040.11990206871 -0.000034000054 -1040.12013315550 -0.000231086791 -1040.12015831818 -0.000025162687 -1040.12016142569 -0.000003107505 -1040.12016172930 -0.000000303608 -1040.12016175337 -0.000000024071 -1040.12016175602 -0.000000002658 -1040.12016175589 0.000000000131 -1040.12016175600 -0.000000000102 -1040.12016175622 -0.000000000225 -1040.12016176 12 1.035270259139e+03 -6.465393059065e+03 2.369044551336e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321469140 LenY= 11319902888 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.93790 0.94587 0.95016 0.95868 0.96145 0.96990 0.97444 0.97530 0.98101 0.98519 0.99166 0.99756 1.00420 1.00489 1.01066 1.02337 1.02677 1.03248 1.03427 1.04374 1.04710 1.05207 1.06100 1.06465 1.06811 1.06939 1.07317 1.07834 1.08562 1.08807 1.09268 1.09721 1.09920 1.10473 1.10600 1.10776 1.11560 1.11934 1.13162 1.13315 1.13617 1.14030 1.14517 1.14919 1.15173 1.15563 1.15813 1.16351 1.17088 1.17774 1.17905 1.18182 1.18785 1.18930 1.19054 1.20044 1.20410 1.20736 1.21375 1.22041 1.22214 1.22340 1.23297 1.23735 1.24342 1.24812 1.25150 1.25460 1.25970 1.26338 1.26837 1.27016 1.28029 1.28099 1.28486 1.28978 1.29269 1.30179 1.30294 1.30776 1.30975 1.31895 1.32087 1.32586 1.32891 1.33293 1.34120 1.34580 1.34890 1.35260 1.35890 1.36423 1.37039 1.37255 1.37675 1.38449 1.38650 1.39317 1.40025 1.40639 1.40982 1.41424 1.41673 1.42173 1.42266 1.42681 1.43087 1.43532 1.44022 1.44891 1.45088 1.45275 1.46213 1.46302 1.46472 1.46615 1.47499 1.48142 1.48462 1.48908 1.49361 1.49739 1.50082 1.51133 1.51407 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7.31192 7.32114 7.32712 7.33667 7.33708 7.34631 7.36125 7.37103 7.37816 7.38957 7.41416 7.42998 7.44074 7.46481 7.47235 7.47802 7.48442 7.50736 7.51576 7.52909 7.57090 7.58579 7.60015 7.61264 7.63161 7.64462 7.66347 7.68986 7.69588 7.71674 7.72631 7.74877 7.76998 7.77888 7.78596 7.78656 7.80809 7.81583 7.84296 7.88080 7.88565 7.93663 7.94165 7.95673 7.96400 7.98333 7.98468 7.99563 8.01789 8.03125 8.04510 8.05152 8.07394 8.09179 8.09502 8.10054 8.12203 8.17192 8.20205 8.24321 8.27457 8.29499 8.29951 8.33776 8.36239 8.38339 8.41102 8.42110 8.45308 8.49010 8.49725 8.55333 8.59276 8.68093 8.77334 8.82124 8.89530 8.95891 9.39162 10.17094 10.46499 10.48957 10.49110 10.60133 10.68963 10.74355 10.78182 10.87408 10.98320 11.06599 11.23968 11.38873 11.44899 12.20823 14.44554 14.53565 14.67567 14.86042 15.11721 19.31416 19.38818 19.39982 19.48567 19.76325 24.10817 24.30176 24.39339 24.39606 24.42882 24.43501 24.48538 24.54520 24.54866 24.72585 24.96013 24.98614 25.12603 25.23329 25.35939 25.41273 25.49320 25.78474 36.17663 36.17906 36.21692 50.45564 67.04680 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.500257 -0.877573 -0.668762 -0.554355 -0.690852 0.104812 -0.436586 0.122878 0.632555 -0.555578 -0.479680 -0.748861 0.142319 -0.385915 -0.076935 -0.395403 -0.196264 0.645425 0.699252 0.314672 0.378175 -0.467461 -0.070456 0.177883 0.170422 0.137913 0.123078 0.153750 0.171397 0.157332 0.150059 0.165590 0.144363 0.264499 0.151252 0.168481 0.155501 0.154172 0.263833 0.154821 0.155926 0.157549 0.185327 0.184840 0.179762 0.172331 0.164766 -0.00000 1.2706 5.1000 -5.5531 7.6460 -126.3380 -139.8275 -140.2971 2.5755 -11.4659 2.3491 9.1495 -4.3399 -4.8096 2.5755 -11.4659 2.3491 8.1774 2.8745 -29.1218 0.3914 19.9966 -57.9147 47.1232 12.1070 -19.3295 -8.1654 -6018.4842 -2895.7827 -1260.7388 166.6398 -379.5010 59.4321 2.8793 -67.7007 -28.4742 -1473.8496 -1214.3695 -747.5265 -53.8761 -22.8342 -33.7295 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS APULGAR 2022-09-11T00:00:00.000 0 Single Point penfluten CONF46water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1040.1201618 RMSD=2.285e-09 Dipole=-0.2207799,2.5389745,1.5980738 Quadrupole=6.6132919,-2.3989026,-4.2143892,-5.5637601,-6.9930595,-0.7982162 PG=C01 [X(C18H24F1N3O1)] 0 -1.8052917772 0.9734186204 1.8865119094 0 -0.4326845114 -2.2134652505 -0.81933926 0 0.290322199 -0.8536810269 0.8683039849 0 -3.6066446424 0.8187939719 0.4443096465 0 -4.0035061532 0.115455004 -0.6614451509 0 2.3429368208 1.1200724018 0.4021024517 0 1.8601345179 1.2707300614 -1.0632708831 0 1.192477395 2.6107403148 -1.4220214564 0 2.6780942092 -0.3416504129 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